Structure of PDB 2v16 Chain C Binding Site BS01

Receptor Information
>2v16 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 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 C 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 S35 R74 Y75 S76 P111 A115 F117 D215 G217 A218 S219
Binding residue
(residue number reindexed from 1)		T15 Q16 D35 G37 S38 R79 Y80 S81 P115 A119 F121 D219 G221 A222 S223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,IC50=6nM
BindingDB: 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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