Structure of PDB 4gj6 Chain B Binding Site BS01

Receptor Information
>4gj6 Chain B (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0LS
InChIInChI=1S/C24H25ClN2/c25-22-11-13-24(14-12-22)27(23-9-5-2-6-10-23)18-21-17-26-16-20(21)15-19-7-3-1-4-8-19/h1-14,20-21,26H,15-18H2/t20-,21+/m1/s1
InChIKeyFCWGSUKXROLTNW-RTWAWAEBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC2CNCC2CN(c3ccccc3)c4ccc(cc4)Cl
CACTVS 3.370Clc1ccc(cc1)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)c4ccccc4
ACDLabs 12.01Clc1ccc(cc1)N(c2ccccc2)CC3C(CNC3)Cc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H]2CNC[C@H]2CN(c3ccccc3)c4ccc(cc4)Cl
CACTVS 3.370Clc1ccc(cc1)N(C[CH]2CNC[CH]2Cc3ccccc3)c4ccccc4
FormulaC24 H25 Cl N2
NameN-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline
ChEMBLCHEMBL2365206
DrugBank
ZINCZINC000035967279
PDB chain4gj6 Chain A Residue 1002 [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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PDB4gj6 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.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		L241 F242
Binding residue
(residue number reindexed from 1)		L245 F246
Annotation score1
Binding affinityBindingDB: IC50=14000nM
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 D219 A222
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
View graph for
Biological Process
External links
PDB RCSB:4gj6, PDBe:4gj6, PDBj:4gj6
PDBsum4gj6
PubMed23425156
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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