Structure of PDB 5koq Chain B Binding Site BS01

Receptor Information
>5koq Chain B (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRTVSGFLSQDIITVGGITVTQM
FGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDV
FSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID6VR
InChIInChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1
InChIKeyRRLGPXVRIYOXIU-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)CN([CH]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C
CACTVS 3.385CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C
OpenEye OEToolkits 2.0.5CC(C)CN(C1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(C)(C)C
OpenEye OEToolkits 2.0.5CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(C)(C)C
FormulaC23 H35 N5 O2
Name2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide
ChEMBLCHEMBL3961799
DrugBank
ZINCZINC000168217890
PDB chain5koq Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5koq Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		T18 Q19 Y20 V36 D38 G40 D226 T227 G228 A229 S230
Binding residue
(residue number reindexed from 1)		T15 Q16 Y17 V33 D35 G37 D219 T220 G221 A222 S223
Annotation score1
Binding affinityBindingDB: IC50=0.580000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 D226 A229
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 D219 A222
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:5koq, PDBe:5koq, PDBj:5koq
PDBsum5koq
PubMed27687967
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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