Structure of PDB 5koq Chain A Binding Site BS01

Receptor Information
>5koq Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRL
YTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITV
TQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLK
EDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQ
MKGVSVGSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDY
VVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDI
PPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
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 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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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 Y83 T85 D226 T227 G228 A229 S230
Binding residue
(residue number reindexed from 1)		T14 Q15 Y16 V32 D34 G36 Y79 T81 D221 T222 G223 A224 S225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.24,IC50=0.58nM
BindingDB: 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) D34 S37 N39 W41 D221 A224
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
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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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