Structure of PDB 2flr Chain H Binding Site BS01

Receptor Information
>2flr 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 ID7NH
InChIInChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
InChIKeySRPOHNDQBDHONJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)NCc1cccc(c1)c2cccc(c2O)c3[nH]c4ccncc4c3
OpenEye OEToolkits 1.5.0c1cc(cc(c1)c2cccc(c2O)c3cc4cnccc4[nH]3)CNC(=O)N
ACDLabs 10.04O=C(N)NCc1cccc(c1)c4cccc(c3cc2c(ccnc2)n3)c4O
FormulaC21 H18 N4 O2
Name[2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA
ChEMBL
DrugBankDB07247
ZINCZINC000014956591
PDB chain2flr Chain H Residue 258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2flr Novel 5-azaindole factor VIIa inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		C42 H57 C58 D60 K60A C191 K192 S195 V213 S214 W215
Binding residue
(residue number reindexed from 1)		C26 H41 C42 D44 K45 C188 K189 S192 V210 S211 W212
Annotation score1
Binding affinityMOAD: Ki=0.8uM
PDBbind-CN: -logKd/Ki=6.10,Ki=0.8uM
BindingDB: Ki=800nM
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:2flr, PDBe:2flr, PDBj:2flr
PDBsum2flr
PubMed16621549
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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