Structure of PDB 2ec9 Chain H Binding Site BS02

Receptor Information
>2ec9 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 ID24X
InChIInChI=1S/C27H29N5O3/c1-4-17-5-8-21(20(11-17)15-31-24-10-7-19(14-30-24)25(28)29)22-9-6-18(12-23(22)27(34)35)26(33)32-13-16(2)3/h4-12,14,16H,1,13,15H2,2-3H3,(H3,28,29)(H,30,31)(H,32,33)(H,34,35)
InChIKeyHHFWQMFTPDFWLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)N
ACDLabs 10.04O=C(NCC(C)C)c1ccc(c(C(=O)O)c1)c2c(cc(\C=C)cc2)CNc3ncc(cc3)C(=[N@H])N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(nc1)NCc2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)\N
CACTVS 3.341CC(C)CNC(=O)c1ccc(c2ccc(C=C)cc2CNc3ccc(cn3)C(N)=N)c(c1)C(O)=O
FormulaC27 H29 N5 O3
Name2'-((5-CARBAMIMIDOYLPYRIDIN-2-YLAMINO)METHYL)-4-(ISOBUTYLCARBAMOYL)-4'-VINYLBIPHENYL-2-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000043062866
PDB chain2ec9 Chain H Residue 999 [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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PDB2ec9 Probing the S2 site of factor VIIa to generate potent and selective inhibitors: the structure of BCX-3607 in complex with tissue factor-factor VIIa.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H57 Q143 D189 S190 K192 G193 S195 V213 S214 W215 G219
Binding residue
(residue number reindexed from 1)		H41 Q134 D186 S187 K189 G190 S192 V210 S211 W212 G215
Annotation score1
Binding affinityMOAD: ic50=0.0043uM
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:2ec9, PDBe:2ec9, PDBj:2ec9
PDBsum2ec9
PubMed17505107
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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