Structure of PDB 5sz9 Chain A Binding Site BS01

Receptor Information
>5sz9 Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMK
GVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYV
VKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIP
PPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID74Y
InChIInChI=1S/C18H23N3O2/c1-14-8-9-16(18(22)21-10-4-2-3-5-11-21)17(20-14)19-13-15-7-6-12-23-15/h6-9,12H,2-5,10-11,13H2,1H3,(H,19,20)
InChIKeyJCTPWJNVLSRFOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(C(=O)N2CCCCCC2)c(NCc3occc3)n1
OpenEye OEToolkits 2.0.5Cc1ccc(c(n1)NCc2ccco2)C(=O)N3CCCCCC3
ACDLabs 12.01c2c(c(NCc1ccco1)nc(C)c2)C(=O)N3CCCCCC3
FormulaC18 H23 N3 O2
Name(azepan-1-yl)(2-{[(furan-2-yl)methyl]amino}-6-methylpyridin-3-yl)methanone
ChEMBLCHEMBL3919906
DrugBank
ZINCZINC000168438743
PDB chain5sz9 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sz9 Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		T18 Q19 Y20 V36 Y83 L121 F124 V127 T227 G228 A229
Binding residue
(residue number reindexed from 1)		T15 Q16 Y17 V33 Y80 L118 F121 V124 T221 G222 A223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.42,IC50=38uM
BindingDB: IC50=38000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 Y80 D220 A223
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:5sz9, PDBe:5sz9, PDBj:5sz9
PDBsum5sz9
PubMed27687967
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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