Structure of PDB 4gj6 Chain A Binding Site BS01

Receptor Information
>4gj6 Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKC
STACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITV
TQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLK
EDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
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 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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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)		D32 G34 F117 V120 D215 G217 S219 Y220 I291
Binding residue
(residue number reindexed from 1)		D37 G39 F120 V123 D219 G221 S223 Y224 I298
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.12,IC50=7.6uM
BindingDB: 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) D37 S40 N42 W44 Y79 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
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Biological Process
External links
PDB RCSB:4gj6, PDBe:4gj6, PDBj:4gj6
PDBsum4gj6
PubMed23425156
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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