Structure of PDB 2g1y Chain B Binding Site BS01

Receptor Information
>2g1y 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]
SSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTA
CVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQM
FGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDV
FSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID5IG
InChIInChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
InChIKeyWPAPODFGOZXFLG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(=O)C(O3)(C)C)CCCOC
ACDLabs 10.04O=C1N(c3c(OC1(C)C)ccc(c2c(nc(nc2N)N)CC)c3)CCCOC
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3OC(C)(C)C(=O)N(CCCOC)c3c2
FormulaC20 H27 N5 O3
Name6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
ChEMBLCHEMBL400431
DrugBankDB07174
ZINCZINC000014966322
PDB chain2g1y Chain B Residue 886 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2g1y Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T13 Q14 Y15 V31 D33 G35 Y78 T80 A117 F119 V122 D221 G223
Binding residue
(residue number reindexed from 1)		T11 Q12 Y13 V29 D31 G33 Y76 T78 A115 F117 V120 D219 G221
Annotation score1
Binding affinityBindingDB: IC50=90nM
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 N38 W40 Y78 D221 A224
Catalytic site (residue number reindexed from 1) D31 S34 N36 W38 Y76 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2g1y, PDBe:2g1y, PDBj:2g1y
PDBsum2g1y
PubMed16480874
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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