Structure of PDB 2v12 Chain O Binding Site BS01

Receptor Information
>2v12 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 information
Ligand IDC39
InChIInChI=1S/C27H47N3O5/c1-6-7-13-29-26(32)20(4)16-24(31)23(28)17-21(19(2)3)18-30-27(33)22-11-8-9-12-25(22)35-15-10-14-34-5/h8-9,11-12,19-21,23-24,31H,6-7,10,13-18,28H2,1-5H3,(H,29,32)(H,30,33)/t20-,21-,23+,24+/m1/s1
InChIKeyJYPXLSXKONMTFW-HTDNTCHWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)CNC(=O)c1ccccc1OCCCOC
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(CNC(=O)c1ccccc1OCCCOC)C(C)C)N)O
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C)N)O
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](CNC(=O)c1ccccc1OCCCOC)C(C)C
FormulaC27 H47 N3 O5
NameN-[(2S,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-7-METHYL-2-(1-METHYLETHYL)-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
ChEMBL
DrugBank
ZINCZINC000014966186
PDB chain2v12 Chain O Residue 350 [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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PDB2v12 Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y20 V36 D38 G40 S41 R82 Y83 T85 A122 V127 I137 D226 G228 A229
Binding residue
(residue number reindexed from 1)		Y16 V32 D34 G36 S37 R78 Y79 T81 A118 V123 I133 D217 G219 A220
Annotation score1
Binding affinityBindingDB: IC50=0.9nM
Enzymatic activity
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
View graph for
Biological Process
External links
PDB RCSB:2v12, PDBe:2v12, PDBj:2v12
PDBsum2v12
PubMed10903938
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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