Structure of PDB 4gj7 Chain A Binding Site BS01

Receptor Information
>4gj7 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]
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKC
SRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGG
ITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQG
VLKEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQM
KGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDY
VVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDI
PPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
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 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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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 Y14 V30 D32 G34 Y75 T77 L114 A115 F117 V120 L213 D215 G217 A218 S219
Binding residue
(residue number reindexed from 1)		T17 Q18 Y19 V35 D37 G39 Y82 T84 L120 A121 F123 V126 L219 D221 G223 A224 S225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.77,IC50=0.17uM
BindingDB: 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) D37 S40 N42 W44 Y82 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:4gj7, PDBe:4gj7, PDBj:4gj7
PDBsum4gj7
PubMed23425156
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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