Structure of PDB 5sy3 Chain A Binding Site BS01

Receptor Information
>5sy3 Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID74Z
InChIInChI=1S/C15H15N3OS/c1-2-6-12-11(5-1)13-14(17-9-18-15(13)20-12)16-8-10-4-3-7-19-10/h3-4,7,9H,1-2,5-6,8H2,(H,16,17,18)
InChIKeyOZBAWCPXMIEVSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(oc1)CNc2c3c4c(sc3ncn2)CCCC4
ACDLabs 12.01c1nc(c2c(n1)sc3CCCCc23)NCc4ccco4
CACTVS 3.385C1CCc2c(C1)sc3ncnc(NCc4occc4)c23
FormulaC15 H15 N3 O S
NameN-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL3915117
DrugBank
ZINCZINC000000364359
PDB chain5sy3 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5sy3 Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T18 Y20 V36 Y83 F119 F124 V127 T227 G228 A229 S230
Binding residue
(residue number reindexed from 1)		T15 Y17 V33 Y80 F116 F121 V124 T220 G221 A222 S223
Annotation score1
Binding affinityMOAD: ic50=43uM
PDBbind-CN: -logKd/Ki=4.37,IC50=43uM
BindingDB: IC50=43000nM
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 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:5sy3, PDBe:5sy3, PDBj:5sy3
PDBsum5sy3
PubMed27687967
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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