Structure of PDB 4gj5 Chain B Binding Site BS01

Receptor Information
>4gj5 Chain B (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVS
VGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKC
NEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPT
GPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0LR
InChIInChI=1S/C22H23NO/c1-2-7-19(8-3-1)21-12-13-23-15-22(21)24-16-17-10-11-18-6-4-5-9-20(18)14-17/h1-11,14,21-23H,12-13,15-16H2/t21-,22+/m1/s1
InChIKeyCLTKEDPZPCYCIO-YADHBBJMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(Cc2cc1ccccc1cc2)C4C(c3ccccc3)CCNC4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CCNCC2OCc3ccc4ccccc4c3
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H]2CCNC[C@@H]2OCc3ccc4ccccc4c3
CACTVS 3.370C1C[CH]([CH](CN1)OCc2ccc3ccccc3c2)c4ccccc4
CACTVS 3.370C1C[C@@H]([C@H](CN1)OCc2ccc3ccccc3c2)c4ccccc4
FormulaC22 H23 N O
Name(3R,4R)-3-(naphthalen-2-ylmethoxy)-4-phenylpiperidine
ChEMBLCHEMBL2322604
DrugBank
ZINCZINC000095584120
PDB chain4gj5 Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gj5 The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q13 D32 Y75 F112 F117 D215 G217
Binding residue
(residue number reindexed from 1)		Q19 D38 Y80 F116 F121 D217 G219
Annotation score1
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 D217 A220
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:4gj5, PDBe:4gj5, PDBj:4gj5
PDBsum4gj5
PubMed23425156
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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