Structure of PDB 2v13 Chain A Binding Site BS01

Receptor Information
>2v13 Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRL
YTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITV
TQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLK
EDVFSFYYNRLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVG
SSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNE
GPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGP
TWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDC40
InChIInChI=1S/C25H43N3O5/c1-5-6-12-27-24(30)19(3)16-22(29)21(26)15-18(2)17-28-25(31)20-10-7-8-11-23(20)33-14-9-13-32-4/h7-8,10-11,18-19,21-22,29H,5-6,9,12-17,26H2,1-4H3,(H,27,30)(H,28,31)/t18-,19-,21+,22+/m1/s1
InChIKeyHCEVFKSMFFEYMG-WKDRNLAYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)C[CH](C)CNC(=O)c1ccccc1OCCCOC
ACDLabs 10.04O=C(NCCCC)C(C)CC(O)C(N)CC(C)CNC(=O)c1ccccc1OCCCOC
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(C)CNC(=O)c1ccccc1OCCCOC)N)O
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](C[C@@H](C)CNC(=O)c1ccccc1OCCCOC)N)O
FormulaC25 H43 N3 O5
NameN-[(2R,4S,5S,7R)-4-AMINO-8-(BUTYLAMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXOOCTYL]-2-(3-METHOXYPROPOXY)BENZAMIDE
ChEMBL
DrugBank
ZINCZINC000014966182
PDB chain2v13 Chain A 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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PDB2v13 Structure-Based Drug Design: The Discovery of Novel Nonpeptide Orally Active Inhibitors of Human Renin
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q19 Y20 D38 G40 R82 Y83 T85 P118 F124 D226 G228
Binding residue
(residue number reindexed from 1)		Q15 Y16 D34 G36 R78 Y79 T81 P114 F120 D215 G217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.59,IC50=26nM
BindingDB: IC50=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
Catalytic site (residue number reindexed from 1) D34 S37 N39 W41 Y79 D215 A218
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:2v13, PDBe:2v13, PDBj:2v13
PDBsum2v13
PubMed10903938
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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