Structure of PDB 1wtg Chain H Binding Site BS02

Receptor Information
>1wtg 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 ID3BP
InChIInChI=1S/C30H36N6O5S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39)/t25-,26+/m0/s1
InChIKeyDSXLGZNVVMZNSK-IZZNHLLZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCS(=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.5.0CCS(=O)(=O)NC(Cc1ccc(cc1)c2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NCc3ccc(cc3)C(=N)N
CACTVS 3.341CC[S](=O)(=O)N[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
CACTVS 3.341CC[S](=O)(=O)N[C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)Cc3ccc(c2ccccc2)cc3)CC
FormulaC30 H36 N6 O5 S
Name2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
ChEMBLCHEMBL1230094
DrugBank
ZINCZINC000003989240
PDB chain1wtg 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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PDB1wtg Novel interactions of large P3 moiety and small P4 moiety in the binding of the peptide mimetic factor VIIa inhibitor
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 D60 G97 T98 S170H P170I D189 S190 C191 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 D44 G85 T86 S168 P169 D186 S187 C188 K189 S192 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: ic50=93nM
PDBbind-CN: -logKd/Ki=7.03,IC50=93nM
BindingDB: IC50=93nM
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:1wtg, PDBe:1wtg, PDBj:1wtg
PDBsum1wtg
PubMed15607748
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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