Structure of PDB 5kos Chain A Binding Site BS01

Receptor Information
>5kos Chain A (length=331) 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
VSVGTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKC
NEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPT
GPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID6VS
InChIInChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
InChIKeyISBMTDVOSWIALV-RTWAWAEBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCCNc1nc(ncc1C(=O)N(CC(C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)C(C)(C)C
OpenEye OEToolkits 2.0.5CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3cnc(nc3NCCCOC)C(C)(C)C
CACTVS 3.385COCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)C(C)(C)C
OpenEye OEToolkits 2.0.5CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3cnc(nc3NCCCOC)C(C)(C)C
FormulaC27 H46 N6 O4
Name2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide
ChEMBLCHEMBL3958809
DrugBank
ZINCZINC000043205165
PDB chain5kos 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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PDB5kos Discovery of TAK-272: A Novel, Potent, and Orally Active Renin Inhibitor.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		Q19 Y20 D38 G40 Y83 S84 T85 P118 V127 Y162 L224 D226 G228 A229
Binding residue
(residue number reindexed from 1)		Q16 Y17 D35 G37 Y80 S81 T82 P115 V124 Y159 L215 D217 G219 A220
Annotation score1
Binding affinityMOAD: ic50=1.5nM
PDBbind-CN: -logKd/Ki=8.82,IC50=1.5nM
BindingDB: IC50=0.790000nM
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 D217 A220
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
View graph for
Biological Process
External links
PDB RCSB:5kos, PDBe:5kos, PDBj:5kos
PDBsum5kos
PubMed27774132
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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