Structure of PDB 5sxn Chain A Binding Site BS01

Receptor Information
>5sxn Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKC
SRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGG
ITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQG
VLKEDVFSFYYNRDSNSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQ
IQMKGVSVGTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFD
YVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMD
IPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID74U
InChIInChI=1S/C19H15N3O/c1-2-7-14(8-3-1)18-21-17-11-5-4-10-16(17)19(22-18)20-13-15-9-6-12-23-15/h1-12H,13H2,(H,20,21,22)
InChIKeyAZNLVBWSZDPKAA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc(cc1)c2nc3ccccc3c(n2)NCc4ccco4
CACTVS 3.385C(Nc1nc(nc2ccccc12)c3ccccc3)c4occc4
ACDLabs 12.01c2(nc(NCc1ccco1)c3c(n2)cccc3)c4ccccc4
FormulaC19 H15 N3 O
NameN-[(furan-2-yl)methyl]-2-phenylquinazolin-4-amine
ChEMBLCHEMBL332686
DrugBank
ZINCZINC000000119346
PDB chain5sxn Chain A Residue 403 [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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PDB5sxn Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		T18 Y20 V36 Y83 P118 L121 A122 F124 T227 G228 A229 S230
Binding residue
(residue number reindexed from 1)		T17 Y19 V35 Y82 P117 L120 A121 F123 T223 G224 A225 S226
Annotation score1
Binding affinityMOAD: ic50=11uM
PDBbind-CN: -logKd/Ki=4.96,IC50=11uM
BindingDB: IC50=11000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
Catalytic site (residue number reindexed from 1) D37 S40 N42 W44 Y82 D222 A225
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:5sxn, PDBe:5sxn, PDBj:5sxn
PDBsum5sxn
PubMed27687967
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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