Structure of PDB 1wv7 Chain H Binding Site BS02

Receptor Information
>1wv7 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 ID5PI
InChIInChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
InChIKeyUHMORXPPNXDKHY-LOSJGSFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCOc1ccc2[nH]cc(C[CH](N[S](=O)(=O)CC)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2cc(OCCC)ccc2nc3)CCC(=O)N
CACTVS 3.341CCCOc1ccc2[nH]cc(C[C@@H](N[S](=O)(=O)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N)c2c1
OpenEye OEToolkits 1.5.0CCCOc1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC
OpenEye OEToolkits 1.5.0CCCOc1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N)NS(=O)(=O)CC
FormulaC29 H39 N7 O6 S
NameN-(ETHYLSULFONYL)-5-PROPOXY-L-TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-L-GLUTAMAMIDE;
2-[2-ETHANESULFONYLAMINO-3-(5-PROPOXY-1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
ChEMBL
DrugBankDB04606
ZINCZINC000003989246
PDB chain1wv7 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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PDB1wv7 Structure-based design of P3 moieties in the peptide mimetic factor VIIa inhibitor
Resolution2.7 Å
Binding residue
(original residue number in PDB)		H57 D60 G97 T98 D170G S170H P170I D189 S190 C191 K192 S195 V213 S214 W215 G216 Q217 G219
Binding residue
(residue number reindexed from 1)		H41 D44 G85 T86 D167 S168 P169 D186 S187 C188 K189 S192 V210 S211 W212 G213 Q214 G215
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.26,IC50=55nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1wv7, PDBe:1wv7, PDBj:1wv7
PDBsum1wv7
PubMed15629154
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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