Structure of PDB 1w2k Chain H Binding Site BS01

Receptor Information
>1w2k 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 ID380
InChIInChI=1S/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)/t22-/m1/s1
InChIKeyBMQMRSICTKGCCO-JOCHJYFZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCc1ccccc1)C(c2cc(OC)c(OC)cc2)Nc3ccc(C(=[N@H])N)cc3
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)C(C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)N
OpenEye OEToolkits 1.5.0COc1ccc(cc1OC)[C@H](C(=O)NCc2ccccc2)Nc3ccc(cc3)C(=N)N
CACTVS 3.341COc1ccc(cc1OC)[CH](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3
CACTVS 3.341COc1ccc(cc1OC)[C@@H](Nc2ccc(cc2)C(N)=N)C(=O)NCc3ccccc3
FormulaC24 H26 N4 O3
Name(2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE
ChEMBL
DrugBank
ZINCZINC000006247997
PDB chain1w2k 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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PDB1w2k Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H57 T99 D189 S190 K192 S195 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 T87 D183 S184 K186 S189 W209 G210 G212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.46,Ki=0.35uM
BindingDB: Ki=350nM
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
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Biological Process
External links
PDB RCSB:1w2k, PDBe:1w2k, PDBj:1w2k
PDBsum1w2k
PubMed15664864
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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