Structure of PDB 2b7d Chain H Binding Site BS01

Receptor Information
>2b7d 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 IDC1B
InChIInChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,33,36H,9-10H2,(H3,27,28)(H,31,32)(H,34,35)(H,37,38)(H3,29,30,39)/t14-/m1/s1
InChIKeyJCBJULMYEXYZRC-CQSZACIVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[C@@H](CC(O)=O)C(O)=O
CACTVS 3.341NC(=O)NCc1ccc(O)c(c1)c2cc(cc(c2O)c3[nH]c4cc(ccc4n3)C(N)=N)[CH](CC(O)=O)C(O)=O
ACDLabs 10.04O=C(O)CC(C(=O)O)c4cc(c2nc1ccc(cc1n2)C(=[N@H])N)c(O)c(c3cc(ccc3O)CNC(=O)N)c4
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)CNC(=O)N)C(CC(=O)O)C(=O)O)N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3cc(cc(c3O)c4cc(ccc4O)CNC(=O)N)[C@@H](CC(=O)O)C(=O)O)\N
FormulaC26 H24 N6 O7
Name(2R)-2-[5-(5-CARBAMIMIDOYL-1H-BENZOIMIDAZOL-2-YL)-6,2'-DIHYDROXY-5'-UREIDOMETHYL-BIPHENYL-3-YL]-SUCCINIC ACID
ChEMBL
DrugBank
ZINCZINC000016051804
PDB chain2b7d Chain H Residue 258 [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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PDB2b7d Factor VIIa inhibitors: Chemical optimization, preclinical pharmacokinetics, pharmacodynamics, and efficacy in an arterial baboon thrombosis model.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		H57 D60 K60A D189 S190 C191 K192 S195 V213 W215 G219
Binding residue
(residue number reindexed from 1)		H41 D44 K45 D186 S187 C188 K189 S192 V210 W212 G215
Annotation score1
Binding affinityMOAD: Ki=0.002uM
PDBbind-CN: -logKd/Ki=8.70,Ki=2nM
BindingDB: Ki=2nM
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:2b7d, PDBe:2b7d, PDBj:2b7d
PDBsum2b7d
PubMed16412633
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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