Structure of PDB 5pab Chain H Binding Site BS01

Receptor Information
>5pab Chain H (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYL
TGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID7XD
InChIInChI=1S/C27H22N4O2/c32-26-22(10-5-11-23(26)25-15-20-17-28-13-12-24(20)31-25)19-7-4-6-18(14-19)16-29-27(33)30-21-8-2-1-3-9-21/h1-15,17,31-32H,16H2,(H2,29,30,33)
InChIKeyMYWMHTLQFNYXPC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC(=O)NCc2cccc(c2)c3cccc(c3O)c4cc5cnccc5[nH]4
CACTVS 3.385Oc1c(cccc1c2cccc(CNC(=O)Nc3ccccc3)c2)c4[nH]c5ccncc5c4
FormulaC27 H22 N4 O2
Name1-[[3-[2-oxidanyl-3-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)phenyl]phenyl]methyl]-3-phenyl-urea
ChEMBL
DrugBank
ZINCZINC000014956607
PDB chain5pab Chain H Residue 301 [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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PDB5pab Crystal Structure of a Factor VIIa complex
Resolution1.99 Å
Binding residue
(original residue number in PDB)		H41 C42 D44 K45 G85 S187 C188 K189 S192 S211 W212 G215
Binding residue
(residue number reindexed from 1)		H41 C42 D44 K45 G85 S181 C182 K183 S186 S205 W206 G209
Annotation score1
Binding affinityBindingDB: Ki=61.5nM
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:5pab, PDBe:5pab, PDBj:5pab
PDBsum5pab
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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