Structure of PDB 5sy2 Chain A Binding Site BS01

Receptor Information
>5sy2 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]
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKC
SRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGG
ITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQG
VLKEDVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDY
VVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDI
PPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID74V
InChIInChI=1S/C18H25N5O2/c1-3-23(14-6-4-8-19-10-14)18(24)16-12-20-13(2)22-17(16)21-11-15-7-5-9-25-15/h5,7,9,12,14,19H,3-4,6,8,10-11H2,1-2H3,(H,20,21,22)/t14-/m0/s1
InChIKeyGCBMAJYEAKERQU-AWEZNQCLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C
CACTVS 3.385CCN([C@H]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3
CACTVS 3.385CCN([CH]1CCCNC1)C(=O)c2cnc(C)nc2NCc3occc3
ACDLabs 12.01N(CC)(C(c1cnc(nc1NCc2ccco2)C)=O)C3CNCCC3
OpenEye OEToolkits 2.0.5CCN(C1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C
FormulaC18 H25 N5 O2
NameN-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000584905006
PDB chain5sy2 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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PDB5sy2 Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		T18 Q19 Y20 V36 D38 G40 Y83 T85 F124 D226 T227 G228 A229 S230
Binding residue
(residue number reindexed from 1)		T17 Q18 Y19 V35 D37 G39 Y82 T84 F123 D221 T222 G223 A224 S225
Annotation score1
Binding affinityMOAD: ic50=11uM
PDBbind-CN: -logKd/Ki=4.96,IC50=11uM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 D226 A229
Catalytic site (residue number reindexed from 1) D37 S40 N42 W44 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

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Molecular Function
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Biological Process
External links
PDB RCSB:5sy2, PDBe:5sy2, PDBj:5sy2
PDBsum5sy2
PubMed27687967
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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