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Receptor Information

>3oag Chain C (length=165) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRD

Ligand ID

LPQ

InChI

InChI=1S/C34H39Cl3N4O3/c1-21-14-30(36)33(31(37)15-21)44-13-12-43-32-9-3-23(18-40-32)27-10-11-38-19-28(27)34(42)41(26-6-7-26)20-24-16-22(2-8-29(24)35)17-39-25-4-5-25/h2-3,8-9,14-16,18,25-28,38-39H,4-7,10-13,17,19-20H2,1H3/t27-,28+/m1/s1

InChIKey

MUNGQQYSICIEKG-IZLXSDGUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl
OpenEye OEToolkits 1.7.0	Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3CCNCC3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl
CACTVS 3.370	Cc1cc(Cl)c(OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1
ACDLabs 12.01	O=C(N(C1CC1)Cc2cc(ccc2Cl)CNC3CC3)C6C(c5ccc(OCCOc4c(Cl)cc(cc4Cl)C)nc5)CCNC6
CACTVS 3.370	Cc1cc(Cl)c(OCCOc2ccc(cn2)[CH]3CCNC[CH]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1

Formula

C34 H39 Cl3 N4 O3

Name

(3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide;
(3'R,4'S)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carboxylic acid (2-chloro-5-cyclopropylaminomethyl-benzyl)-cyclopropyl-amide

PDB chain

3oag Chain C Residue 167 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3oag Design and optimization of new piperidines as renin inhibitors.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	T18 V36 D38 G40 W45 H61 L81 Y83 V111 M114 F119 F124 D125 V127
Binding residue (residue number reindexed from 1)	T18 V36 D38 G40 W45 H61 L81 Y83 V111 M114 F119 F124 D125 V127
Annotation score	1
Binding affinity	MOAD: ic50=0.56nM

Catalytic site (original residue number in PDB)	D38 S41 N43 W45 Y83
Catalytic site (residue number reindexed from 1)	D38 S41 N43 W45 Y83
Enzyme Commision number	3.4.23.15: renin.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:3oag, PDBe:3oag, PDBj:3oag
PDBsum	3oag
PubMed	20843686
UniProt	P00797\|RENI_HUMAN Renin (Gene Name=REN)

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Structure of PDB 3oag Chain C Binding Site BS01