Structure of PDB 4gja Chain A Binding Site BS01

Receptor Information
>4gja 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]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF
DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0M3
InChIInChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyTUYPQRDSHLXMFM-BJKOFHAPSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(NC3CC(C(=O)NCC(c1ccccc1)c2ccccc2)CNC3)c4ccc(cc4)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC(c3ccccc3)c4ccccc4
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2)C(=O)NCC(c3ccccc3)c4ccccc4
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[CH]2CNC[CH](C2)C(=O)NCC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC(c3ccccc3)c4ccccc4
FormulaC27 H31 N3 O3 S
Name(3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
ChEMBLCHEMBL2322204
DrugBank
ZINCZINC000043151992
PDB chain4gja Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4gja A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q13 D32 G34 Y75 S76 P111 V120 D215 G217 I291 P292
Binding residue
(residue number reindexed from 1)		Q19 D38 G40 Y83 S84 P118 V127 D223 G225 I302 P303
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.92,IC50=1.2uM
BindingDB: IC50=500nM
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 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:4gja, PDBe:4gja, PDBj:4gja
PDBsum4gja
PubMed23360239
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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