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Receptor Information

>2v11 Chain O (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRL
YTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITV
TQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLK
EDVFSFYYNRDSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVS
VGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKC
NEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPT
GPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligand ID

C80

InChI

InChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28+/m0/s1

InChIKey

XZLFXZZCYRJLTI-PGVSFRRCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCCNC(=O)[C@H](C)CC([C@H](C[C@H](C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O
ACDLabs 10.04	O=C(NCCCC)C(C)CC(O)C(N)CC(C)COC(=O)c2c1ccccc1n(c2)Cc3ccccc3
CACTVS 3.341	CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13
OpenEye OEToolkits 1.5.0	CCCCNC(=O)C(C)CC(C(CC(C)COC(=O)c1cn(c2c1cccc2)Cc3ccccc3)N)O
CACTVS 3.341	CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13

Formula

C30 H41 N3 O4

Name

(2S,4S,5R,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL 1-BENZYL-1H-INDOLE-3-CARBOXYLATE

PDB chain

2v11 Chain O Residue 1341 [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	2v11 Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Resolution	3.1 Å
Binding residue (original residue number in PDB)	T18 Q19 Y20 V36 D38 G40 R82 Y83 S84 T85 L121 A122 I137 D226 T227 G228 A229 S230
Binding residue (residue number reindexed from 1)	T14 Q15 Y16 V32 D34 G36 R78 Y79 S80 T81 L117 A118 I133 D217 T218 G219 A220 S221
Annotation score	1
Binding affinity	BindingDB: IC50=3nM

Enzyme Commision number

3.4.23.15: renin.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:2v11, PDBe:2v11, PDBj:2v11
PDBsum	2v11
PubMed	10903938
UniProt	P00797\|RENI_HUMAN Renin (Gene Name=REN)

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Structure of PDB 2v11 Chain O Binding Site BS01