Structure of PDB 2v12 Chain C Binding Site BS01

Receptor Information
>2v12 Chain C (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
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 C 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)		T18 Y20 D38 G40 S41 Y83 T85 A122 F124 D226 G228 A229
Binding residue
(residue number reindexed from 1)		T15 Y17 D35 G37 S38 Y80 T82 A119 F121 D219 G221 A222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.05,IC50=0.9nM
BindingDB: 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
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Biological Process
External links
PDB RCSB:2v12, PDBe:2v12, PDBj:2v12
PDBsum2v12
PubMed10903938
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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