Structure of PDB 5kot Chain A Binding Site BS01

Receptor Information
>5kot Chain A (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGV
SVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVK
CNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPP
TGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID6VU
InChIInChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1
InChIKeyRHIBAIKQWJNESW-YADHBBJMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC
CACTVS 3.385COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
CACTVS 3.385COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
OpenEye OEToolkits 2.0.5CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC
FormulaC27 H41 N5 O4
Name1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide
ChEMBLCHEMBL3990145
DrugBank
ZINC
PDB chain5kot Chain A 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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PDB5kot Discovery of TAK-272: A Novel, Potent and Orally Active Renin Inhibitor
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Q19 Y20 V36 D38 G40 Y83 S84 T85 P118 V127 L224 D226 G228 S230
Binding residue
(residue number reindexed from 1)		Q16 Y17 V33 D35 G37 Y80 S81 T82 P115 V124 L216 D218 G220 S222
Annotation score1
Binding affinityBindingDB: IC50=0.840000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 Y80 D218 A221
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:5kot, PDBe:5kot, PDBj:5kot
PDBsum5kot
PubMed
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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