Structure of PDB 4gjb Chain A Binding Site BS01

Receptor Information
>4gjb Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQM
KGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDY
VVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDI
PPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0ME
InChIInChI=1S/C20H22N2O2/c23-20(14-6-5-11-21-12-14)22-13-17-15-7-1-3-9-18(15)24-19-10-4-2-8-16(17)19/h1-4,7-10,14,17,21H,5-6,11-13H2,(H,22,23)/t14-/m0/s1
InChIKeyWUFJDXQJUMCLAA-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(c3ccccc3O2)CNC(=O)[C@H]4CCCNC4
CACTVS 3.370O=C(NCC1c2ccccc2Oc3ccccc13)[C@H]4CCCNC4
CACTVS 3.370O=C(NCC1c2ccccc2Oc3ccccc13)[CH]4CCCNC4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(c3ccccc3O2)CNC(=O)C4CCCNC4
ACDLabs 12.01O=C(NCC2c3c(Oc1c2cccc1)cccc3)C4CCCNC4
FormulaC20 H22 N2 O2
Name(3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000095585598
PDB chain4gjb 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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PDB4gjb A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		D32 G34 Y75 S76 F117 V120 D215 G217
Binding residue
(residue number reindexed from 1)		D38 G40 Y80 S81 F121 V124 D221 G223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50>100uM
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 Y80 D221 A224
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:4gjb, PDBe:4gjb, PDBj:4gjb
PDBsum4gjb
PubMed23360239
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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