Structure of PDB 3vsw Chain B Binding Site BS01

Receptor Information
>3vsw Chain B (length=340) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGV
WQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKK
RLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAI
HAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDR31
InChIInChI=1S/C28H47N5O6/c1-19(2)20(26(36)31-18-28(3,4)27(30)37)15-23(34)21(29)16-32-11-12-33(25(35)17-32)22-9-6-7-10-24(22)39-14-8-13-38-5/h6-7,9-10,19-21,23,34H,8,11-18,29H2,1-5H3,(H2,30,37)(H,31,36)/t20-,21-,23-/m0/s1
InChIKeyFOAHAYKWNMPVJI-FUDKSRODSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COCCCOc1ccccc1N2CCN(C[CH](N)[CH](O)C[CH](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O
OpenEye OEToolkits 1.7.6CC(C)C(CC(C(CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O)C(=O)NCC(C)(C)C(=O)N
CACTVS 3.370COCCCOc1ccccc1N2CCN(C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)CC2=O
OpenEye OEToolkits 1.7.6CC(C)[C@H](C[C@@H]([C@H](CN1CCN(C(=O)C1)c2ccccc2OCCCOC)N)O)C(=O)NCC(C)(C)C(=O)N
ACDLabs 12.01O=C(N)C(C)(C)CNC(=O)C(C(C)C)CC(O)C(N)CN2CC(=O)N(c1ccccc1OCCCOC)CC2
FormulaC28 H47 N5 O6
Name(2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide
ChEMBL
DrugBank
ZINCZINC000098209344
PDB chain3vsw Chain B Residue 402 [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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PDB3vsw Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors
Resolution3.0 Å
Binding residue
(original residue number in PDB)		T18 Q19 Y20 D38 G40 S41 T85 P118 F119 A122 F124 Q135 L224 D226 G228 A229 I305
Binding residue
(residue number reindexed from 1)		T18 Q19 Y20 D38 G40 S41 T85 P118 F119 A122 F124 Q135 L224 D226 G228 A229 I305
Annotation score1
Binding affinityBindingDB: IC50=130nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
Catalytic site (residue number reindexed from 1) D38 S41 N43 W45 Y83 D226 A229
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:3vsw, PDBe:3vsw, PDBj:3vsw
PDBsum3vsw
PubMed22726934
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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