Structure of PDB 2v10 Chain O Binding Site BS01

Receptor Information
>2v10 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 IDC61
InChIInChI=1S/C27H48N2O5/c1-7-8-12-29-27(31)20(4)15-24(30)23(28)18-22(19(2)3)16-21-10-11-25(33-6)26(17-21)34-14-9-13-32-5/h10-11,17,19-20,22-24,30H,7-9,12-16,18,28H2,1-6H3,(H,29,31)/t20-,22+,23+,24+/m1/s1
InChIKeyHMXUWQWZWZLSAO-KAMZKSLDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(Cc1ccc(c(c1)OCCCOC)OC)C(C)C)N)O
ACDLabs 10.04O=C(NCCCC)C(C)CC(O)C(N)CC(C(C)C)Cc1cc(OCCCOC)c(OC)cc1
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@H](Cc1ccc(c(c1)OCCCOC)OC)C(C)C)N)O
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C
FormulaC27 H48 N2 O5
Name(2R,4S,5S,7S)-5-AMINO-N-BUTYL-4-HYDROXY-7-[4-METHOXY-3-(3-METHOXYPROPOXY)BENZYL]-2,8-DIMETHYLNONANAMIDE
ChEMBLCHEMBL562634
DrugBank
ZINCZINC000004393139
PDB chain2v10 Chain O Residue 1341 [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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PDB2v10 Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Q19 Y20 V36 D38 G40 R82 Y83 S84 L121 A122 I137 Y162 D226 G228
Binding residue
(residue number reindexed from 1)		Q15 Y16 V32 D34 G36 R78 Y79 S80 L117 A118 I133 Y158 D217 G219
Annotation score1
Binding affinityBindingDB: IC50=1nM
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:2v10, PDBe:2v10, PDBj:2v10
PDBsum2v10
PubMed10903938
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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