Structure of PDB 3oqf Chain A Binding Site BS01

Receptor Information
>3oqf 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 IDS51
InChIInChI=1S/C26H25N3O/c30-26(28-17-15-27-16-18-28)25-22-13-7-8-14-23(22)29(21-11-5-2-6-12-21)24(25)19-20-9-3-1-4-10-20/h1-14,27H,15-19H2
InChIKeyFYDPGAJRQXSCCK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)Cc2c(c3ccccc3n2c4ccccc4)C(=O)N5CCNCC5
CACTVS 3.370O=C(N1CCNCC1)c2c(Cc3ccccc3)n(c4ccccc4)c5ccccc25
ACDLabs 12.01O=C(c3c1ccccc1n(c2ccccc2)c3Cc4ccccc4)N5CCNCC5
FormulaC26 H25 N3 O
Name2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole;
(2-Benzyl-1-phenyl-1H-indol-3-yl)-piperazin-1-yl-methanone
ChEMBLCHEMBL1235802
DrugBank
ZINCZINC000058660699
PDB chain3oqf Chain A Residue 328 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oqf Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		Q13 D32 Y75 T77 P111 V120 D215 G217 S219 M289
Binding residue
(residue number reindexed from 1)		Q16 D35 Y80 T82 P115 V124 D223 G225 S227 M300
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.04,IC50=91nM
BindingDB: IC50=91nM
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:3oqf, PDBe:3oqf, PDBj:3oqf
PDBsum3oqf
PubMed20850300
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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