Structure of PDB 1wss Chain H Binding Site BS02

Receptor Information
>1wss Chain H (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHY
RGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLR
APFP
Ligand information
Ligand ID3CB
InChIInChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1
InChIKeyUBGNMISWPGURDN-XORNHQRDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cc(ccc1)CS(=O)(=O)NC(C(=O)NC(C(=O)NCc2ccc(cc2)C(=[N@H])N)CCC(=[N@H])N)C(C)CC
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)NC(CCC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2cccc(c2)C(=O)O
CACTVS 3.341CC[CH](C)[CH](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[CH](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.5.0CC[C@@H](C)[C@H](C(=O)N[C@@H](CCC(=N)N)C(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2cccc(c2)C(=O)O
CACTVS 3.341CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N
FormulaC27 H37 N7 O6 S
NameN-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE;
3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL-BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID
ChEMBL
DrugBankDB04593
ZINCZINC000014881275
PDB chain1wss Chain H Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1wss Structure of human factor VIIa/tissue factor in complex with a peptide-mimetic inhibitor: high selectivity against thrombin by introducing two charged groups in P2 and P4.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H57 D60 G97 T98 D189 S190 K192 S195 V213 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		H41 D44 G85 T86 D186 S187 K189 S192 V210 S211 W212 G213 G215 C216
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,IC50=17nM
Enzymatic activity
Enzyme Commision number 3.4.21.21: coagulation factor VIIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1wss, PDBe:1wss, PDBj:1wss
PDBsum1wss
PubMed16510984
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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