Structure of PDB 1wun Chain H Binding Site BS02

Receptor Information
>1wun 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 IDP5B
InChIInChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1
InChIKeyFJGWLOKDOKYXMU-FCHUYYIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[S](=O)(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
CACTVS 3.341CC[S](=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2ccccc2nc3)CCC(=O)N
OpenEye OEToolkits 1.5.0CCS(=O)(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.5.0CCS(=O)(=O)N[C@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
FormulaC26 H33 N7 O5 S
NameN-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLUTAMAMIDE;
2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)
ChEMBL
DrugBankDB04758
ZINCZINC000003989238
PDB chain1wun 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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PDB1wun Structure-based design of P3 moieties in the peptide mimetic factor VIIa inhibitor
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H57 D60 G97 T98 S170H P170I D189 S190 C191 K192 S195 S214 W215 G216 Q217 G219
Binding residue
(residue number reindexed from 1)		H41 D44 G85 T86 S168 P169 D186 S187 C188 K189 S192 S211 W212 G213 Q214 G215
Annotation score1
Binding affinityMOAD: ic50=62nM
PDBbind-CN: -logKd/Ki=7.21,IC50=62nM
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:1wun, PDBe:1wun, PDBj:1wun
PDBsum1wun
PubMed15629154
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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