Structure of PDB 3oqk Chain A Binding Site BS01

Receptor Information
>3oqk Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF
DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDS52
InChIInChI=1S/C25H23N3O2/c29-24(27-17-15-26-16-18-27)23-21-13-7-8-14-22(21)28(19-9-3-1-4-10-19)25(23)30-20-11-5-2-6-12-20/h1-14,26H,15-18H2
InChIKeyPAQQZWUEZAUGRI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)n2c3ccccc3c(c2Oc4ccccc4)C(=O)N5CCNCC5
ACDLabs 12.01O=C(c4c1ccccc1n(c2ccccc2)c4Oc3ccccc3)N5CCNCC5
CACTVS 3.370O=C(N1CCNCC1)c2c(Oc3ccccc3)n(c4ccccc4)c5ccccc25
FormulaC25 H23 N3 O2
Name2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole;
(2-Phenoxy-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone
ChEMBLCHEMBL1235803
DrugBank
ZINCZINC000058655517
PDB chain3oqk Chain A Residue 327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oqk Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q13 D32 Y75 T77 V120 D215 G217 A218 S219 M289
Binding residue
(residue number reindexed from 1)		Q16 D35 Y80 T82 V124 D223 G225 A226 S227 M300
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.38,IC50=420nM
BindingDB: IC50=420nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 Y80 D223 A226
Enzyme Commision number 3.4.23.15: renin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:3oqk, PDBe:3oqk, PDBj:3oqk
PDBsum3oqk
PubMed20850300
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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