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Structure of PDB 2v16 Chain O Binding Site BS01

Receptor Information
>2v16 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 IDC47
InChIInChI=1S/C27H43N3O5/c1-6-7-12-29-25(33)18(2)13-23(31)21(28)15-27(3,4)16-24(32)30-17-20(26(34)35-5)14-19-10-8-9-11-22(19)30/h8-11,18,20-21,23,31H,6-7,12-17,28H2,1-5H3,(H,29,33)/t18-,20-,21+,23+/m1/s1
InChIKeyVROPGBJWKDHPPG-WQJYWUQFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](Cc2ccccc12)C(=O)OC
OpenEye OEToolkits 1.5.0CCCCNC(=O)[C@H](C)C[C@@H]([C@H](CC(C)(C)CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)N)O
CACTVS 3.341CCCCNC(=O)[CH](C)C[CH](O)[CH](N)CC(C)(C)CC(=O)N1C[CH](Cc2ccccc12)C(=O)OC
OpenEye OEToolkits 1.5.0CCCCNC(=O)C(C)CC(C(CC(C)(C)CC(=O)N1CC(Cc2c1cccc2)C(=O)OC)N)O
ACDLabs 10.04O=C(NCCCC)C(C)CC(O)C(N)CC(C)(C)CC(=O)N2c1ccccc1CC(C(=O)OC)C2
FormulaC27 H43 N3 O5
NameMETHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9-BUTYLAMINO-6-HYDROXY-3,3,8-TRIMETHYL-9-OXO-NONANOYL]-3,4-DIHYDRO-2H-QUINOLINE-3-CARBOXYLATE
ChEMBLCHEMBL1231601
DrugBank
ZINCZINC000003824774
PDB chain2v16 Chain O Residue 1327 [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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PDB2v16 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)		T12 Q13 D32 G34 R74 Y75 S76 P111 L114 A115 D215 G217 A218
Binding residue
(residue number reindexed from 1)		T14 Q15 D34 G36 R78 Y79 S80 P114 L117 A118 D217 G219 A220
Annotation score1
Binding affinityBindingDB: IC50=0.8nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2v16, PDBe:2v16, PDBj:2v16
PDBsum2v16
PubMed10903938
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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