Structure of PDB 3g6z Chain A Binding Site BS01

Receptor Information
>3g6z Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQ
MKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFD
YVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMD
IPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALARH
Ligand information
Ligand IDA7T
InChIInChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m1/s1
InChIKeyVKBBVOVNGWGZCA-HVIPQOSHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(C[C@@H]4CNC[C@H]3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl
CACTVS 3.341Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)c(Cl)c1
ACDLabs 10.04Clc6cc(cc(Cl)c6OCCOc5ccc(C3=C(C(=O)N(C1CC1)Cc2cccc(c2C)C)C4NC(C3)CNC4)cc5)C
OpenEye OEToolkits 1.5.0Cc1cccc(c1C)CN(C2CC2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)OCCOc6c(cc(cc6Cl)C)Cl
CACTVS 3.341Cc1cc(Cl)c(OCCOc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(C)c5C)C6CC6)c(Cl)c1
FormulaC35 H39 Cl2 N3 O3
Name(1R,5S)-N-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-N-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
ChEMBLCHEMBL1230745
DrugBank
ZINC
PDB chain3g6z Chain A Residue 342 [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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PDB3g6z Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D38 W45 V46 H61 L81 V111 M114 F119 F124 D125 D226
Binding residue
(residue number reindexed from 1)		D38 W45 V46 H61 L81 V111 M114 F119 F124 D125 D222
Annotation score1
Binding affinityMOAD: ic50=0.2nM
PDBbind-CN: -logKd/Ki=9.70,IC50=0.2nM
BindingDB: IC50=19nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
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:3g6z, PDBe:3g6z, PDBj:3g6z
PDBsum3g6z
PubMed19358611
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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