Structure of PDB 2flb Chain H Binding Site BS01

Receptor Information
>2flb 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 ID6NH
InChIInChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
InChIKeyCKSIVONWCYACAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[N@H]=C(N)c1ccc2nc(nc2c1)c4nnc(c3ccccc3)c4O
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)/N
CACTVS 3.341NC(=N)c1ccc2[nH]c(nc2c1)c3n[nH]c(c3O)c4ccccc4
FormulaC17 H14 N6 O
Name2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBLCHEMBL204997
DrugBankDB07207
ZINCZINC000016052038
PDB chain2flb Chain H Residue 1246 [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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PDB2flb Discovery of novel hydroxy pyrazole based factor IXa inhibitor.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		C42 H57 D189 S190 C191 K192 S195 V213 W215 G216
Binding residue
(residue number reindexed from 1)		C26 H41 D186 S187 C188 K189 S192 V210 W212 G213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,Ki=1.8uM
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:2flb, PDBe:2flb, PDBj:2flb
PDBsum2flb
PubMed16487703
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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