Structure of PDB 4gj7 Chain B Binding Site BS01

Receptor Information
>4gj7 Chain B (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQ
MKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFD
YVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMD
IPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0LT
InChIInChI=1S/C27H38N2O4/c1-20(2)29(19-24-18-28-17-23(24)15-21-9-6-5-7-10-21)27(30)22-11-12-25(32-4)26(16-22)33-14-8-13-31-3/h5-7,9-12,16,20,23-24,28H,8,13-15,17-19H2,1-4H3/t23-,24+/m1/s1
InChIKeyPHCCFIGNVNPMML-RPWUZVMVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.7.6CC(C)N(C[C@@H]1CNC[C@H]1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
OpenEye OEToolkits 1.7.6CC(C)N(CC1CNCC1Cc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
CACTVS 3.370COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2Cc3ccccc3)C(C)C
ACDLabs 12.01O=C(N(C(C)C)CC1C(CNC1)Cc2ccccc2)c3ccc(OC)c(OCCCOC)c3
FormulaC27 H38 N2 O4
NameN-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
ChEMBLCHEMBL2365004
DrugBank
ZINCZINC000095585360
PDB chain4gj7 Chain B 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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PDB4gj7 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.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		T12 Q13 V30 D32 G34 Y75 P111 F117 L213 D215 G217 A218 I291
Binding residue
(residue number reindexed from 1)		T18 Q19 V36 D38 G40 Y83 P118 F124 L220 D222 G224 A225 I301
Annotation score1
Binding affinityBindingDB: IC50=170nM
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 D222 A225
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:4gj7, PDBe:4gj7, PDBj:4gj7
PDBsum4gj7
PubMed23425156
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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