data_1A4W

#

_entry.id 1A4W

#

_audit_conform.dict_name mmcif_pdbx.dic

_audit_conform.dict_version 1.0670

_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic

#

_database_2.database_id PDB

_database_2.database_code 1A4W

#

loop_

_database_PDB_rev.num

_database_PDB_rev.date

_database_PDB_rev.date_original

_database_PDB_rev.status

_database_PDB_rev.replaces

_database_PDB_rev.mod_type

1 1998-04-29 1998-02-06 ? 1A4W 0

2 2009-02-24 ? ? 1A4W 1

#

_database_PDB_rev_record.rev_num 2

_database_PDB_rev_record.type VERSN

_database_PDB_rev_record.details ?

#

_pdbx_database_status.status_code REL

_pdbx_database_status.entry_id 1A4W

_pdbx_database_status.deposit_site ?

_pdbx_database_status.process_site ?

_pdbx_database_status.SG_entry .

#

loop_

_audit_author.name

_audit_author.pdbx_ordinal

'Matthews, J.H.' 1

'Krishnan, R.' 2

'Costanzo, M.J.' 3

'Maryanoff, B.E.' 4

'Tulinsky, A.' 5

#

loop_

_citation.id

_citation.title

_citation.journal_abbrev

_citation.journal_volume

_citation.page_first

_citation.page_last

_citation.year

_citation.journal_id_ASTM

_citation.country

_citation.journal_id_ISSN

_citation.journal_id_CSD

_citation.book_publisher

_citation.pdbx_database_id_PubMed

_citation.pdbx_database_id_DOI

primary

;Crystal structures of thrombin with thiazole-containing inhibitors: probes of the S1' binding site.

;

Biophys.J. 71 2830 2839 1996 BIOJAU US 0006-3495 0030 ? 8913620 ?

1

;The Isomorphous Structures of Prethrombin2, Hirugen-, and Ppack-Thrombin: Changes Accompanying Activation and Exosite Binding to Thrombin

;

'Protein Sci.' 3 2254 ? 1994 PRCIEI US 0961-8368 0795 ? ? ?

2 'Active Site and Exosite Binding of Alpha-Thrombin'

'Blood Coagulation Fibrinolysis' 4 305 ? 1993 BLFIE7 UK 0957-5235 0796 ? ? ?

3

;Structure of the Hirulog 3-Thrombin Complex and Nature of the S' Subsites of Substrates and Inhibitors

;

Biochemistry 31 11689 ? 1992 BICHAW US 0006-2960 0033 ? ? ?

#

loop_

_citation_author.citation_id

_citation_author.name

_citation_author.ordinal

primary 'Matthews, J.H.' 1

primary 'Krishnan, R.' 2

primary 'Costanzo, M.J.' 3

primary 'Maryanoff, B.E.' 4

primary 'Tulinsky, A.' 5

1 'Vijayalakshmi, J.' 6

1 'Padmanabhan, K.P.' 7

1 'Mann, K.G.' 8

1 'Tulinsky, A.' 9

2 'Tulinsky, A.' 10

2 'Qiu, X.' 11

3 'Qiu, X.' 12

3 'Padmanabhan, K.P.' 13

3 'Carperos, V.E.' 14

3 'Tulinsky, A.' 15

3 'Kline, T.' 16

3 'Maraganore, J.M.' 17

3 'Fenton II, J.W.' 18

#

_cell.entry_id 1A4W

_cell.length_a 71.470

_cell.length_b 72.000

_cell.length_c 73.390

_cell.angle_alpha 90.00

_cell.angle_beta 101.13

_cell.angle_gamma 90.00

_cell.Z_PDB 4

_cell.pdbx_unique_axis ?

_cell.length_a_esd ?

_cell.length_b_esd ?

_cell.length_c_esd ?

_cell.angle_alpha_esd ?

_cell.angle_beta_esd ?

_cell.angle_gamma_esd ?

#

_symmetry.entry_id 1A4W

_symmetry.space_group_name_H-M 'C 1 2 1'

_symmetry.pdbx_full_space_group_name_H-M ?

_symmetry.cell_setting ?

_symmetry.Int_Tables_number ?

_symmetry.space_group_name_Hall ?

#

loop_

_entity.id

_entity.type

_entity.src_method

_entity.pdbx_description

_entity.formula_weight

_entity.pdbx_number_of_molecules

_entity.details

_entity.pdbx_mutation

_entity.pdbx_fragment

_entity.pdbx_ec

1 polymer nat 'ALPHA-THROMBIN (SMALL SUBUNIT)' 4096.567 1 ? ? ? 3.4.21.5

2 polymer nat 'ALPHA-THROMBIN (LARGE SUBUNIT)' 29780.426 1 ? ? ? 3.4.21.5

3 polymer man HIRUGEN 1534.564 1 ? ? ? ?

4 non-polymer syn 'SODIUM ION' 22.990 2 ? ? ? ?

5 non-polymer syn '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)' 251.300 1 ? ? ? ?

6 non-polymer syn 2-KETOTHIAZOLE 113.134 1 ? ? ? ?

7 water nat water 18.015 157 ? ? ? ?

#

loop_

_entity_keywords.entity_id

_entity_keywords.text

1 ?

2 ?

3 ?

4 ?

5 ?

6 ?

7 ?

#

loop_

_entity_poly.entity_id

_entity_poly.type

_entity_poly.nstd_linkage

_entity_poly.nstd_monomer

_entity_poly.pdbx_seq_one_letter_code

_entity_poly.pdbx_seq_one_letter_code_can

_entity_poly.pdbx_strand_id

1 'polypeptide(L)' no no TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR

L

2 'polypeptide(L)' no no

;IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISM

LEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVL

QVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFY

THVFRLKKWIQKVIDQFGE

;

;IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISM

LEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVL

QVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFY

THVFRLKKWIQKVIDQFGE

;

H

3 'polypeptide(L)' no yes 'NGDFEEIPEE(TYS)L'

NGDFEEIPEEYL

I

#

loop_

_entity_poly_seq.entity_id

_entity_poly_seq.num

_entity_poly_seq.mon_id

_entity_poly_seq.hetero

1 1 THR n

1 2 PHE n

1 3 GLY n

1 4 SER n

1 5 GLY n

1 6 GLU n

1 7 ALA n

1 8 ASP n

1 9 CYS n

1 10 GLY n

1 11 LEU n

1 12 ARG n

1 13 PRO n

1 14 LEU n

1 15 PHE n

1 16 GLU n

1 17 LYS n

1 18 LYS n

1 19 SER n

1 20 LEU n

1 21 GLU n

1 22 ASP n

1 23 LYS n

1 24 THR n

1 25 GLU n

1 26 ARG n

1 27 GLU n

1 28 LEU n

1 29 LEU n

1 30 GLU n

1 31 SER n

1 32 TYR n

1 33 ILE n

1 34 ASP n

1 35 GLY n

1 36 ARG n

2 1 ILE n

2 2 VAL n

2 3 GLU n

2 4 GLY n

2 5 SER n

2 6 ASP n

2 7 ALA n

2 8 GLU n

2 9 ILE n

2 10 GLY n

2 11 MET n

2 12 SER n

2 13 PRO n

2 14 TRP n

2 15 GLN n

2 16 VAL n

2 17 MET n

2 18 LEU n

2 19 PHE n

2 20 ARG n

2 21 LYS n

2 22 SER n

2 23 PRO n

2 24 GLN n

2 25 GLU n

2 26 LEU n

2 27 LEU n

2 28 CYS n

2 29 GLY n

2 30 ALA n

2 31 SER n

2 32 LEU n

2 33 ILE n

2 34 SER n

2 35 ASP n

2 36 ARG n

2 37 TRP n

2 38 VAL n

2 39 LEU n

2 40 THR n

2 41 ALA n

2 42 ALA n

2 43 HIS n

2 44 CYS n

2 45 LEU n

2 46 LEU n

2 47 TYR n

2 48 PRO n

2 49 PRO n

2 50 TRP n

2 51 ASP n

2 52 LYS n

2 53 ASN n

2 54 PHE n

2 55 THR n

2 56 GLU n

2 57 ASN n

2 58 ASP n

2 59 LEU n

2 60 LEU n

2 61 VAL n

2 62 ARG n

2 63 ILE n

2 64 GLY n

2 65 LYS n

2 66 HIS n

2 67 SER n

2 68 ARG n

2 69 THR n

2 70 ARG n

2 71 TYR n

2 72 GLU n

2 73 ARG n

2 74 ASN n

2 75 ILE n

2 76 GLU n

2 77 LYS n

2 78 ILE n

2 79 SER n

2 80 MET n

2 81 LEU n

2 82 GLU n

2 83 LYS n

2 84 ILE n

2 85 TYR n

2 86 ILE n

2 87 HIS n

2 88 PRO n

2 89 ARG n

2 90 TYR n

2 91 ASN n

2 92 TRP n

2 93 ARG n

2 94 GLU n

2 95 ASN n

2 96 LEU n

2 97 ASP n

2 98 ARG n

2 99 ASP n

2 100 ILE n

2 101 ALA n

2 102 LEU n

2 103 MET n

2 104 LYS n

2 105 LEU n

2 106 LYS n

2 107 LYS n

2 108 PRO n

2 109 VAL n

2 110 ALA n

2 111 PHE n

2 112 SER n

2 113 ASP n

2 114 TYR n

2 115 ILE n

2 116 HIS n

2 117 PRO n

2 118 VAL n

2 119 CYS n

2 120 LEU n

2 121 PRO n

2 122 ASP n

2 123 ARG n

2 124 GLU n

2 125 THR n

2 126 ALA n

2 127 ALA n

2 128 SER n

2 129 LEU n

2 130 LEU n

2 131 GLN n

2 132 ALA n

2 133 GLY n

2 134 TYR n

2 135 LYS n

2 136 GLY n

2 137 ARG n

2 138 VAL n

2 139 THR n

2 140 GLY n

2 141 TRP n

2 142 GLY n

2 143 ASN n

2 144 LEU n

2 145 LYS n

2 146 GLU n

2 147 THR n

2 148 TRP n

2 149 THR n

2 150 ALA n

2 151 ASN n

2 152 VAL n

2 153 GLY n

2 154 LYS n

2 155 GLY n

2 156 GLN n

2 157 PRO n

2 158 SER n

2 159 VAL n

2 160 LEU n

2 161 GLN n

2 162 VAL n

2 163 VAL n

2 164 ASN n

2 165 LEU n

2 166 PRO n

2 167 ILE n

2 168 VAL n

2 169 GLU n

2 170 ARG n

2 171 PRO n

2 172 VAL n

2 173 CYS n

2 174 LYS n

2 175 ASP n

2 176 SER n

2 177 THR n

2 178 ARG n

2 179 ILE n

2 180 ARG n

2 181 ILE n

2 182 THR n

2 183 ASP n

2 184 ASN n

2 185 MET n

2 186 PHE n

2 187 CYS n

2 188 ALA n

2 189 GLY n

2 190 TYR n

2 191 LYS n

2 192 PRO n

2 193 ASP n

2 194 GLU n

2 195 GLY n

2 196 LYS n

2 197 ARG n

2 198 GLY n

2 199 ASP n

2 200 ALA n

2 201 CYS n

2 202 GLU n

2 203 GLY n

2 204 ASP n

2 205 SER n

2 206 GLY n

2 207 GLY n

2 208 PRO n

2 209 PHE n

2 210 VAL n

2 211 MET n

2 212 LYS n

2 213 SER n

2 214 PRO n

2 215 PHE n

2 216 ASN n

2 217 ASN n

2 218 ARG n

2 219 TRP n

2 220 TYR n

2 221 GLN n

2 222 MET n

2 223 GLY n

2 224 ILE n

2 225 VAL n

2 226 SER n

2 227 TRP n

2 228 GLY n

2 229 GLU n

2 230 GLY n

2 231 CYS n

2 232 ASP n

2 233 ARG n

2 234 ASP n

2 235 GLY n

2 236 LYS n

2 237 TYR n

2 238 GLY n

2 239 PHE n

2 240 TYR n

2 241 THR n

2 242 HIS n

2 243 VAL n

2 244 PHE n

2 245 ARG n

2 246 LEU n

2 247 LYS n

2 248 LYS n

2 249 TRP n

2 250 ILE n

2 251 GLN n

2 252 LYS n

2 253 VAL n

2 254 ILE n

2 255 ASP n

2 256 GLN n

2 257 PHE n

2 258 GLY n

2 259 GLU n

3 1 ASN n

3 2 GLY n

3 3 ASP n

3 4 PHE n

3 5 GLU n

3 6 GLU n

3 7 ILE n

3 8 PRO n

3 9 GLU n

3 10 GLU n

3 11 TYS n

3 12 LEU n

#

loop_

_entity_src_nat.entity_id

_entity_src_nat.common_name

_entity_src_nat.pdbx_organism_scientific

_entity_src_nat.pdbx_ncbi_taxonomy_id

_entity_src_nat.genus

_entity_src_nat.species

_entity_src_nat.strain

_entity_src_nat.tissue

_entity_src_nat.tissue_fraction

_entity_src_nat.pdbx_secretion

_entity_src_nat.pdbx_fragment

_entity_src_nat.pdbx_variant

_entity_src_nat.pdbx_cell_line

_entity_src_nat.pdbx_atcc

_entity_src_nat.pdbx_cellular_location

_entity_src_nat.pdbx_organ

_entity_src_nat.pdbx_organelle

_entity_src_nat.pdbx_cell

_entity_src_nat.pdbx_plasmid_name

_entity_src_nat.pdbx_plasmid_details

_entity_src_nat.details

1 human 'Homo sapiens' 9606 Homo . . BLOOD . ? ? ? ? ? ? BLOOD ? ? ? ? ?

2 human 'Homo sapiens' 9606 Homo . . BLOOD . ? ? ? ? ? ? BLOOD ? ? ? ? ?

#

loop_

_struct_ref.id

_struct_ref.db_name

_struct_ref.db_code

_struct_ref.entity_id

_struct_ref.pdbx_db_accession

_struct_ref.pdbx_align_begin

_struct_ref.pdbx_seq_one_letter_code

_struct_ref.biol_id

1 UNP THRB_HUMAN 1 P00734 1

;MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC

VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV

NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE

CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA

QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG

DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI

DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN

DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP

VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST

RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY

GFYTHVFRLKKWIQKVIDQFGE

;

.

2 UNP ITH3_HIRME 3 P09945 1

;AICVSQAITYTDCTESGQNLCLCEGSNVCGKGNKCILGSNGKGNQCVTGEGTPNPESHNN

GDFEEIPEEYLQ

;

.

3 UNP THRB_HUMAN 2 P00734 1

;MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLEREC

VEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHV

NITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQE

CSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASA

QAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETG

DGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYI

DGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTEN

DLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHP

VCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDST

RIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKY

GFYTHVFRLKKWIQKVIDQFGE

;

.

#

loop_

_struct_ref_seq.align_id

_struct_ref_seq.ref_id

_struct_ref_seq.pdbx_PDB_id_code

_struct_ref_seq.pdbx_strand_id

_struct_ref_seq.seq_align_beg

_struct_ref_seq.pdbx_seq_align_beg_ins_code

_struct_ref_seq.seq_align_end

_struct_ref_seq.pdbx_seq_align_end_ins_code

_struct_ref_seq.pdbx_db_accession

_struct_ref_seq.db_align_beg

_struct_ref_seq.pdbx_db_align_beg_ins_code

_struct_ref_seq.db_align_end

_struct_ref_seq.pdbx_db_align_end_ins_code

_struct_ref_seq.pdbx_auth_seq_align_beg

_struct_ref_seq.pdbx_auth_seq_align_end

1 1 1A4W L 1 H 36 N P00734 328 ? 363 ? 1 14

2 3 1A4W H 1 ? 259 ? P00734 364 ? 622 ? 16 247

3 2 1A4W I 1 ? 12 ? P09945 60 ? 71 ? 353 364

#

_struct_ref_seq_dif.align_id 3

_struct_ref_seq_dif.pdbx_pdb_id_code 1A4W

_struct_ref_seq_dif.mon_id TYS

_struct_ref_seq_dif.pdbx_pdb_strand_id I

_struct_ref_seq_dif.seq_num 11

_struct_ref_seq_dif.pdbx_pdb_ins_code ?

_struct_ref_seq_dif.pdbx_seq_db_name UNP

_struct_ref_seq_dif.pdbx_seq_db_accession_code P09945

_struct_ref_seq_dif.db_mon_id TYR

_struct_ref_seq_dif.pdbx_seq_db_seq_num 70

_struct_ref_seq_dif.details CONFLICT

_struct_ref_seq_dif.pdbx_auth_seq_num 363

_struct_ref_seq_dif.pdbx_ordinal 1

#

loop_

_chem_comp.id

_chem_comp.type

_chem_comp.mon_nstd_flag

_chem_comp.name

_chem_comp.pdbx_synonyms

_chem_comp.formula

_chem_comp.formula_weight

ASP 'L-peptide linking' y 'ASPARTIC ACID' ? 'C4 H7 N O4' 133.104

CYS 'L-peptide linking' y CYSTEINE ? 'C3 H7 N O2 S' 121.154

GLY 'peptide linking' y GLYCINE ? 'C2 H5 N O2' 75.067

LEU 'L-peptide linking' y LEUCINE ? 'C6 H13 N O2' 131.174

ARG 'L-peptide linking' y ARGININE ? 'C6 H15 N4 O2 1' 175.210

PRO 'L-peptide linking' y PROLINE ? 'C5 H9 N O2' 115.132

PHE 'L-peptide linking' y PHENYLALANINE ? 'C9 H11 N O2' 165.191

GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4' 147.130

LYS 'L-peptide linking' y LYSINE ? 'C6 H15 N2 O2 1' 147.197

SER 'L-peptide linking' y SERINE ? 'C3 H7 N O3' 105.093

THR 'L-peptide linking' y THREONINE ? 'C4 H9 N O3' 119.120

TYR 'L-peptide linking' y TYROSINE ? 'C9 H11 N O3' 181.191

ILE 'L-peptide linking' y ISOLEUCINE ? 'C6 H13 N O2' 131.174

VAL 'L-peptide linking' y VALINE ? 'C5 H11 N O2' 117.147

ALA 'L-peptide linking' y ALANINE ? 'C3 H7 N O2' 89.094

MET 'L-peptide linking' y METHIONINE ? 'C5 H11 N O2 S' 149.207

TRP 'L-peptide linking' y TRYPTOPHAN ? 'C11 H12 N2 O2' 204.228

GLN 'L-peptide linking' y GLUTAMINE ? 'C5 H10 N2 O3' 146.146

HIS 'L-peptide linking' y HISTIDINE ? 'C6 H10 N3 O2 1' 156.164

ASN 'L-peptide linking' y ASPARAGINE ? 'C4 H8 N2 O3' 132.119

TYS 'L-peptide linking' n O-SULFO-L-TYROSINE ? 'C9 H11 N O6 S' 261.249

NA non-polymer . 'SODIUM ION' ? 'NA 1' 22.990

ANS non-polymer . '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)' 'DANSYL ACID' 'C12 H13 N O3 S' 251.300

DAR 'D-peptide linking' . D-ARGININE ? 'C6 H15 N4 O2 1' 175.210

2EP non-polymer . 2-ETHYLPIPERIDINE ? 'C7 H15 N' 113.202

KTH non-polymer . 2-KETOTHIAZOLE ? 'C4 H3 N O S' 113.134

HOH non-polymer . WATER ? 'H2 O' 18.015

#

_exptl.entry_id 1A4W

_exptl.method 'X-RAY DIFFRACTION'

_exptl.crystals_number 1

#

_exptl_crystal.id 1

_exptl_crystal.density_meas ?

_exptl_crystal.density_Matthews 2.4

_exptl_crystal.density_percent_sol 51.

_exptl_crystal.description ?

_exptl_crystal.F_000 ?

_exptl_crystal.preparation ?

#

_exptl_crystal_grow.crystal_id 1

_exptl_crystal_grow.method 'vapor diffusion - hanging drop and macroseeding'

_exptl_crystal_grow.temp ?

_exptl_crystal_grow.temp_details ?

_exptl_crystal_grow.pH 7.3

_exptl_crystal_grow.pdbx_pH_range ?

_exptl_crystal_grow.pdbx_details

;0.1 M SODIUM PHOSPHATE BUFFER AT PH 7.3, 27-28% PEG 8000; HANGING DROPS WITH MACROSEEDING, vapor diffusion - hanging drop and macroseeding

;

#

_diffrn.id 1

_diffrn.ambient_temp 298

_diffrn.ambient_temp_details ?

_diffrn.crystal_id 1

#

_diffrn_detector.diffrn_id 1

_diffrn_detector.detector 'IMAGE PLATE'

_diffrn_detector.type 'RIGAKU RAXIS II'

_diffrn_detector.pdbx_collection_date 1994-03-15

_diffrn_detector.details COLLIMATOR

#

_diffrn_radiation.diffrn_id 1

_diffrn_radiation.wavelength_id 1

_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M

_diffrn_radiation.monochromator 'GRAPHITE(002)'

_diffrn_radiation.pdbx_diffrn_protocol ?

#

_diffrn_radiation_wavelength.id 1

_diffrn_radiation_wavelength.wavelength 1.5418

_diffrn_radiation_wavelength.wt 1.0

#

_diffrn_source.diffrn_id 1

_diffrn_source.source 'ROTATING ANODE'

_diffrn_source.type 'RIGAKU RUH2R'

_diffrn_source.pdbx_synchrotron_site ?

_diffrn_source.pdbx_synchrotron_beamline ?

_diffrn_source.pdbx_wavelength 1.5418

_diffrn_source.pdbx_wavelength_list ?

#

_reflns.entry_id 1A4W

_reflns.observed_criterion_sigma_I 1.

_reflns.observed_criterion_sigma_F ?

_reflns.d_resolution_low 44.2

_reflns.d_resolution_high 1.80

_reflns.number_obs 23968

_reflns.number_all ?

_reflns.percent_possible_obs 69.5

_reflns.pdbx_Rmerge_I_obs 0.052

_reflns.pdbx_Rsym_value ?

_reflns.pdbx_netI_over_sigmaI 12.

_reflns.B_iso_Wilson_estimate ?

_reflns.pdbx_redundancy 2.2

_reflns.R_free_details ?

_reflns.limit_h_max ?

_reflns.limit_h_min ?

_reflns.limit_k_max ?

_reflns.limit_k_min ?

_reflns.limit_l_max ?

_reflns.limit_l_min ?

_reflns.observed_criterion_F_max ?

_reflns.observed_criterion_F_min ?

_reflns.pdbx_chi_squared ?

_reflns.pdbx_scaling_rejects ?

#

_reflns_shell.d_res_high 1.8

_reflns_shell.d_res_low 2.0

_reflns_shell.percent_possible_all 48.

_reflns_shell.Rmerge_I_obs 0.165

_reflns_shell.pdbx_Rsym_value ?

_reflns_shell.meanI_over_sigI_obs 2.61

_reflns_shell.pdbx_redundancy ?

_reflns_shell.percent_possible_obs ?

_reflns_shell.number_unique_all ?

_reflns_shell.number_measured_all ?

_reflns_shell.number_measured_obs ?

_reflns_shell.number_unique_obs ?

_reflns_shell.pdbx_chi_squared ?

#

_computing.entry_id 1A4W

_computing.pdbx_data_reduction_ii R-AXIS

_computing.pdbx_data_reduction_ds R-AXIS

_computing.data_collection ?

_computing.structure_solution ?

_computing.structure_refinement PROFFT

_computing.pdbx_structure_refinement_method ?

#

_refine.entry_id 1A4W

_refine.ls_number_reflns_obs 19906

_refine.ls_number_reflns_all ?

_refine.pdbx_ls_sigma_I ?

_refine.pdbx_ls_sigma_F 4.

_refine.pdbx_data_cutoff_high_absF ?

_refine.pdbx_data_cutoff_low_absF ?

_refine.pdbx_data_cutoff_high_rms_absF ?

_refine.ls_d_res_low 7.0

_refine.ls_d_res_high 1.8

_refine.ls_percent_reflns_obs 65.

_refine.ls_R_factor_obs ?

_refine.ls_R_factor_all ?

_refine.ls_R_factor_R_work 0.155

_refine.ls_R_factor_R_free ?

_refine.ls_R_factor_R_free_error ?

_refine.ls_R_factor_R_free_error_details ?

_refine.ls_percent_reflns_R_free ?

_refine.ls_number_reflns_R_free ?

_refine.ls_number_parameters ?

_refine.ls_number_restraints ?

_refine.occupancy_min ?

_refine.occupancy_max ?

_refine.B_iso_mean 26.

_refine.aniso_B[1][1] ?

_refine.aniso_B[2][2] ?

_refine.aniso_B[3][3] ?

_refine.aniso_B[1][2] ?

_refine.aniso_B[1][3] ?

_refine.aniso_B[2][3] ?

_refine.solvent_model_details ?

_refine.solvent_model_param_ksol ?

_refine.solvent_model_param_bsol ?

_refine.pdbx_ls_cross_valid_method ?

_refine.details ?

_refine.pdbx_starting_model 'PDB ENTRY 1FPC'

_refine.pdbx_method_to_determine_struct 'PREVIOUS STRUCTURE'

_refine.pdbx_isotropic_thermal_model ?

_refine.pdbx_stereochemistry_target_values ?

_refine.pdbx_stereochem_target_val_spec_case ?

_refine.pdbx_R_Free_selection_details ?

_refine.pdbx_overall_ESU_R ?

_refine.pdbx_overall_ESU_R_Free ?

_refine.overall_SU_ML ?

_refine.overall_SU_B ?

_refine.ls_redundancy_reflns_obs ?

_refine.pdbx_overall_phase_error ?

_refine.B_iso_min ?

_refine.B_iso_max ?

_refine.correlation_coeff_Fo_to_Fc ?

_refine.correlation_coeff_Fo_to_Fc_free ?

_refine.pdbx_solvent_vdw_probe_radii ?

_refine.pdbx_solvent_ion_probe_radii ?

_refine.pdbx_solvent_shrinkage_radii ?

_refine.overall_SU_R_Cruickshank_DPI ?

_refine.overall_SU_R_free ?

_refine.ls_wR_factor_R_free ?

_refine.ls_wR_factor_R_work ?

_refine.overall_FOM_free_R_set ?

_refine.overall_FOM_work_R_set ?

_refine.pdbx_refine_id 'X-RAY DIFFRACTION'

#

_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION'

_refine_hist.cycle_id LAST

_refine_hist.pdbx_number_atoms_protein 2080

_refine_hist.pdbx_number_atoms_nucleic_acid 0

_refine_hist.pdbx_number_atoms_ligand 198

_refine_hist.number_atoms_solvent 157

_refine_hist.number_atoms_total 2435

_refine_hist.d_res_high 1.8

_refine_hist.d_res_low 7.0

#

loop_

_refine_ls_restr.type

_refine_ls_restr.dev_ideal

_refine_ls_restr.dev_ideal_target

_refine_ls_restr.weight

_refine_ls_restr.number

_refine_ls_restr.pdbx_refine_id

p_bond_d 0.016 0.015 ? ? 'X-RAY DIFFRACTION'

p_angle_d 0.042 0.030 ? ? 'X-RAY DIFFRACTION'

p_angle_deg ? ? ? ? 'X-RAY DIFFRACTION'

p_planar_d 0.051 0.045 ? ? 'X-RAY DIFFRACTION'

p_hb_or_metal_coord ? ? ? ? 'X-RAY DIFFRACTION'

p_mcbond_it 1.1 1.0 ? ? 'X-RAY DIFFRACTION'

p_mcangle_it 1.8 1.5 ? ? 'X-RAY DIFFRACTION'

p_scbond_it 2.8 2.0 ? ? 'X-RAY DIFFRACTION'

p_scangle_it 4.1 2.5 ? ? 'X-RAY DIFFRACTION'

p_plane_restr 0.032 0.030 ? ? 'X-RAY DIFFRACTION'

p_chiral_restr 0.21 0.15 ? ? 'X-RAY DIFFRACTION'

p_singtor_nbd 0.19 0.60 ? ? 'X-RAY DIFFRACTION'

p_multtor_nbd 0.21 0.60 ? ? 'X-RAY DIFFRACTION'

p_xhyhbond_nbd ? ? ? ? 'X-RAY DIFFRACTION'

p_xyhbond_nbd 0.25 0.60 ? ? 'X-RAY DIFFRACTION'

p_planar_tor 4. 3. ? ? 'X-RAY DIFFRACTION'

p_staggered_tor 20. 15. ? ? 'X-RAY DIFFRACTION'

p_orthonormal_tor ? ? ? ? 'X-RAY DIFFRACTION'

p_transverse_tor 30. 20. ? ? 'X-RAY DIFFRACTION'

p_special_tor ? ? ? ? 'X-RAY DIFFRACTION'

#

_struct.entry_id 1A4W

_struct.title

;CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE

;

_struct.pdbx_descriptor

'ALPHA-THROMBIN, HIRUGEN, 5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID), ARGININE, 2-ETHYLPIPERIDINE, 2-KETOTHIAZOLE'

_struct.pdbx_model_details ?

_struct.pdbx_model_type_details ?

#

_struct_keywords.entry_id 1A4W

_struct_keywords.pdbx_keywords 'COMPLEX (SERINE PROTEASE/INHIBITORS)'

_struct_keywords.text 'COMPLEX (SERINE PROTEASE/INHIBITORS), BLOOD COAGULATION'

#

loop_

_struct_asym.id

_struct_asym.pdbx_blank_PDB_chainid_flag

_struct_asym.pdbx_modified

_struct_asym.entity_id

_struct_asym.details

A N N 1 ?

B N N 2 ?

C N N 3 ?

D N N 4 ?

E N N 4 ?

F N N 5 ?

G N N 6 ?

H N N 7 ?

I N N 7 ?

J N N 7 ?

#

_struct_biol.id 1

_struct_biol.details ?

#

loop_

_struct_conf.conf_type_id

_struct_conf.id

_struct_conf.pdbx_PDB_helix_id

_struct_conf.beg_label_comp_id

_struct_conf.beg_label_asym_id

_struct_conf.beg_label_seq_id

_struct_conf.pdbx_beg_PDB_ins_code

_struct_conf.end_label_comp_id

_struct_conf.end_label_asym_id

_struct_conf.end_label_seq_id

_struct_conf.pdbx_end_PDB_ins_code

_struct_conf.beg_auth_comp_id

_struct_conf.beg_auth_asym_id

_struct_conf.beg_auth_seq_id

_struct_conf.end_auth_comp_id

_struct_conf.end_auth_asym_id

_struct_conf.end_auth_seq_id

_struct_conf.pdbx_PDB_helix_class

_struct_conf.details

_struct_conf.pdbx_PDB_helix_length

HELX_P HELX_P1 H1 ALA B 41 ? LEU B 46 ? ALA H 55 LEU H 60 1 ? 6

HELX_P HELX_P2 H2 GLU B 169 ? SER B 176 ? GLU H 164 SER H 171 1 ? 8

HELX_P HELX_P3 H3 ASP B 122 ? LEU B 129 C ASP H 125 LEU H 129 1 ? 8

HELX_P HELX_P4 H4 VAL B 243 ? GLN B 256 ? VAL H 231 GLN H 244 1 ? 14

#

_struct_conf_type.id HELX_P

_struct_conf_type.criteria ?

_struct_conf_type.reference ?

#

loop_

_struct_conn.id

_struct_conn.conn_type_id

_struct_conn.pdbx_PDB_id

_struct_conn.ptnr1_label_asym_id

_struct_conn.ptnr1_label_comp_id

_struct_conn.ptnr1_label_seq_id

_struct_conn.ptnr1_label_atom_id

_struct_conn.pdbx_ptnr1_label_alt_id

_struct_conn.pdbx_ptnr1_PDB_ins_code

_struct_conn.pdbx_ptnr1_standard_comp_id

_struct_conn.ptnr1_symmetry

_struct_conn.ptnr2_label_asym_id

_struct_conn.ptnr2_label_comp_id

_struct_conn.ptnr2_label_seq_id

_struct_conn.ptnr2_label_atom_id

_struct_conn.pdbx_ptnr2_label_alt_id

_struct_conn.pdbx_ptnr2_PDB_ins_code

_struct_conn.ptnr1_auth_asym_id

_struct_conn.ptnr1_auth_comp_id

_struct_conn.ptnr1_auth_seq_id

_struct_conn.ptnr2_auth_asym_id

_struct_conn.ptnr2_auth_comp_id

_struct_conn.ptnr2_auth_seq_id

_struct_conn.ptnr2_symmetry

_struct_conn.pdbx_ptnr3_label_atom_id

_struct_conn.pdbx_ptnr3_label_seq_id

_struct_conn.pdbx_ptnr3_label_comp_id

_struct_conn.pdbx_ptnr3_label_asym_id

_struct_conn.pdbx_ptnr3_label_alt_id

_struct_conn.pdbx_ptnr3_PDB_ins_code

_struct_conn.details

_struct_conn.pdbx_dist_value

disulf1 disulf ? A CYS 9 SG ? ? ? 1_555 B CYS 119 SG ? ? L CYS 1 H CYS 122 1_555 ? ? ? ? ? ? ? 1.969

disulf2 disulf ? B CYS 28 SG ? ? ? 1_555 B CYS 44 SG ? ? H CYS 42 H CYS 58 1_555 ? ? ? ? ? ? ? 2.058

disulf3 disulf ? B CYS 173 SG ? ? ? 1_555 B CYS 187 SG ? ? H CYS 168 H CYS 182 1_555 ? ? ? ? ? ? ? 2.058

disulf4 disulf ? B CYS 201 SG ? ? ? 1_555 B CYS 231 SG ? ? H CYS 191 H CYS 220 1_555 ? ? ? ? ? ? ? 2.086

covale1 covale ? C TYS 11 N ? ? ? 1_555 C GLU 10 C ? ? I TYS 363 I GLU 362 1_555 ? ? ? ? ? ? ? 1.329

covale2 covale ? F ANS . S ? ? ? 1_555 F DAR . N ? ? H ANS 373 H DAR 350 1_555 ? ? ? ? ? ? ? 1.906

covale3 covale ? F 2EP . N1 ? ? ? 1_555 F DAR . C ? ? H 2EP 375 H DAR 350 1_555 ? ? ? ? ? ? ? 1.422

covale4 covale ? F 2EP . "C2'" ? ? ? 1_555 G KTH . "C2'" ? ? H 2EP 375 H KTH 377 1_555 ? ? ? ? ? ? ? 1.484

metalc1 metalc ? D NA . NA ? ? ? 1_555 B LYS 236 O ? ? H NA 541 H LYS 224 1_555 ? ? ? ? ? ? ? 2.324

metalc2 metalc ? E NA . NA ? ? ? 1_555 B LYS 174 O ? ? H NA 542 H LYS 169 1_555 ? ? ? ? ? ? ? 2.363

metalc3 metalc ? E NA . NA ? ? ? 1_555 B THR 177 O ? ? H NA 542 H THR 172 1_555 ? ? ? ? ? ? ? 2.325

metalc4 metalc ? D NA . NA ? ? ? 1_555 H HOH . O ? ? H NA 541 H HOH 497 1_555 ? ? ? ? ? ? ? 2.205

metalc5 metalc ? D NA . NA ? ? ? 1_555 B ARG 233 O ? A H NA 541 H ARG 221 1_555 ? ? ? ? ? ? ? 2.438

metalc6 metalc ? D NA . NA ? ? ? 1_555 H HOH . O ? ? H NA 541 H HOH 464 1_555 ? ? ? ? ? ? ? 2.369

metalc7 metalc ? D NA . NA ? ? ? 1_555 H HOH . O ? ? H NA 541 H HOH 460 1_555 ? ? ? ? ? ? ? 2.408

metalc8 metalc ? E NA . NA ? ? ? 1_555 H HOH . O ? ? H NA 542 H HOH 518 1_555 ? ? ? ? ? ? ? 2.535

metalc9 metalc ? E NA . NA ? ? ? 1_555 H HOH . O ? ? H NA 542 H HOH 467 1_555 ? ? ? ? ? ? ? 2.385

metalc10 metalc ? E NA . NA ? ? ? 1_555 B PHE 215 O ? A H NA 542 H PHE 204 4_546 ? ? ? ? ? ? ? 2.427

metalc11 metalc ? D NA . NA ? ? ? 1_555 H HOH . O ? ? H NA 541 H HOH 403 1_555 ? ? ? ? ? ? ? 2.914

metalc12 metalc ? E NA . NA ? ? ? 1_555 H HOH . O ? ? H NA 542 H HOH 515 1_555 ? ? ? ? ? ? ? 2.836

#

loop_

_struct_conn_type.id

_struct_conn_type.criteria

_struct_conn_type.reference

disulf ? ?

covale ? ?

metalc ? ?

#

_struct_mon_prot_cis.pdbx_id 1

_struct_mon_prot_cis.label_comp_id SER

_struct_mon_prot_cis.label_seq_id 22

_struct_mon_prot_cis.label_asym_id B

_struct_mon_prot_cis.label_alt_id .

_struct_mon_prot_cis.pdbx_PDB_ins_code A

_struct_mon_prot_cis.auth_comp_id SER

_struct_mon_prot_cis.auth_seq_id 36

_struct_mon_prot_cis.auth_asym_id H

_struct_mon_prot_cis.pdbx_label_comp_id_2 PRO

_struct_mon_prot_cis.pdbx_label_seq_id_2 23

_struct_mon_prot_cis.pdbx_label_asym_id_2 B

_struct_mon_prot_cis.pdbx_PDB_ins_code_2 ?

_struct_mon_prot_cis.pdbx_auth_comp_id_2 PRO

_struct_mon_prot_cis.pdbx_auth_seq_id_2 37

_struct_mon_prot_cis.pdbx_auth_asym_id_2 H

_struct_mon_prot_cis.pdbx_PDB_model_num 1

_struct_mon_prot_cis.pdbx_omega_angle -2.26

#

loop_

_struct_sheet.id

_struct_sheet.type

_struct_sheet.number_strands

_struct_sheet.details

B1 ? 7 ?

B2 ? 7 ?

#

loop_

_struct_sheet_order.sheet_id

_struct_sheet_order.range_id_1

_struct_sheet_order.range_id_2

_struct_sheet_order.offset

_struct_sheet_order.sense

B1 1 2 ? anti-parallel

B1 2 3 ? anti-parallel

B1 3 4 ? anti-parallel

B1 4 5 ? anti-parallel

B1 5 6 ? anti-parallel

B1 6 7 ? anti-parallel

B2 1 2 ? anti-parallel

B2 2 3 ? anti-parallel

B2 3 4 ? anti-parallel

B2 4 5 ? anti-parallel

B2 5 6 ? anti-parallel

B2 6 7 ? anti-parallel

#

loop_

_struct_sheet_range.sheet_id

_struct_sheet_range.id

_struct_sheet_range.beg_label_comp_id