Structure of PDB 1w0y Chain H Binding Site BS01

Receptor Information
>1w0y Chain H (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRKSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGT
WYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPF
P
Ligand information
Ligand ID771
InChIInChI=1S/C23H26N4O4S/c1-30-21-12-18(14-26-19-10-8-17(9-11-19)23(24)25)20(27-32(2,28)29)13-22(21)31-15-16-6-4-3-5-7-16/h3-13,26-27H,14-15H2,1-2H3,(H3,24,25)
InChIKeyCRFICMUDNBIMKL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(Nc2cc(OCc1ccccc1)c(OC)cc2CNc3ccc(C(=[N@H])N)cc3)C
CACTVS 3.341COc1cc(CNc2ccc(cc2)C(N)=N)c(N[S](C)(=O)=O)cc1OCc3ccccc3
OpenEye OEToolkits 1.5.0COc1cc(c(cc1OCc2ccccc2)NS(=O)(=O)C)CNc3ccc(cc3)C(=N)N
FormulaC23 H26 N4 O4 S
Name4-(4-BENZYLOXY-2-METHANESULFONYLAMINO-5-METHOXY-BENZYLAMINO)-BENZAMIDINE
ChEMBLCHEMBL180105
DrugBank
ZINCZINC000014953411
PDB chain1w0y Chain H Residue 1258 [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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PDB1w0y Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H57 T99 D189 S190 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 T87 D183 S184 K186 S189 S208 W209 G210 G212
Annotation score1
Binding affinityMOAD: Ki=0.38uM
PDBbind-CN: -logKd/Ki=6.42,Ki=0.38uM
BindingDB: Ki=380nM
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:1w0y, PDBe:1w0y, PDBj:1w0y
PDBsum1w0y
PubMed15664864
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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