Structure of PDB 3oot Chain B Binding Site BS01

Receptor Information
>3oot Chain B (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 IDSSR
InChIInChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3
InChIKeyLWFGTVRNQYOUHL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F)c4C)C)N5CCNCC5
CACTVS 3.370Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
OpenEye OEToolkits 1.7.0Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5
FormulaC28 H28 F N3 O2
Name2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol;
[2-(3-Fluoro-2-methyl-benzyl)-5-hydroxy-4-methyl-1-phenyl-1H-indol-3-yl]-piperazin-1-yl-methanone
ChEMBLCHEMBL1236060
DrugBank
ZINCZINC000043206831
PDB chain3oot Chain B Residue 327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oot Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		Q13 D32 Y75 T77 V120 D215 G217
Binding residue
(residue number reindexed from 1)		Q16 D35 Y80 T82 V124 D223 G225
Annotation score1
Binding affinityBindingDB: IC50=2nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3oot, PDBe:3oot, PDBj:3oot
PDBsum3oot
PubMed20850300
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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