Structure of PDB 3sfc Chain A Binding Site BS01

Receptor Information
>3sfc Chain A (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGV
WQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKK
RLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAI
HAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDS53
InChIInChI=1S/C32H29FN4O2/c1-22-12-13-24(33)21-28(22)39-32-29(31(38)36-18-16-34-17-19-36)26-14-15-35-27(20-23-8-4-2-5-9-23)30(26)37(32)25-10-6-3-7-11-25/h2-15,21,34H,16-20H2,1H3
InChIKeyUIBPLELQTBSRIZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c4c1ccnc(c1n(c2ccccc2)c4Oc3cc(F)ccc3C)Cc5ccccc5)N6CCNCC6
CACTVS 3.370Cc1ccc(F)cc1Oc2n(c3ccccc3)c4c(Cc5ccccc5)nccc4c2C(=O)N6CCNCC6
OpenEye OEToolkits 1.7.2Cc1ccc(cc1Oc2c(c3ccnc(c3n2c4ccccc4)Cc5ccccc5)C(=O)N6CCNCC6)F
FormulaC32 H29 F N4 O2
Name[7-benzyl-2-(5-fluoro-2-methylphenoxy)-1-phenyl-1H-pyrrolo[2,3-c]pyridin-3-yl](piperazin-1-yl)methanone
ChEMBLCHEMBL1825187
DrugBank
ZINCZINC000072181035
PDB chain3sfc Chain A Residue 330 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sfc Structure-based optimization of potent 4- and 6-azaindole-3-carboxamides as renin inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q13 V30 D32 Y75 S76 T77 P111 F117 V120 D215 G217 A218 M289
Binding residue
(residue number reindexed from 1)		Q19 V36 D38 Y83 S84 T85 P118 F124 V127 D226 G228 A229 M303
Annotation score1
Binding affinityMOAD: ic50=0.003uM
PDBbind-CN: -logKd/Ki=8.52,IC50=3nM
BindingDB: IC50=192nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D38 S41 N43 W45 Y83 D226 A229
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
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Biological Process
External links
PDB RCSB:3sfc, PDBe:3sfc, PDBj:3sfc
PDBsum3sfc
PubMed21840218
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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