Structure of PDB 2il2 Chain A Binding Site BS01

Receptor Information
>2il2 Chain A (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCS
RLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGI
TVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGV
LKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQ
IQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRL
FDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHA
MDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDLIX
InChIInChI=1S/C32H38N6O5S/c1-5-25-28(23-12-14-27-26(20-23)38(17-8-18-42-4)30(39)32(2,3)43-27)29(37-31(33)36-25)34-15-16-35-44(40,41)24-13-11-21-9-6-7-10-22(21)19-24/h6-7,9-14,19-20,35H,5,8,15-18H2,1-4H3,(H3,33,34,36,37)
InChIKeyRRWBDAPAGFVYPT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4
ACDLabs 10.04O=S(=O)(c2cc1ccccc1cc2)NCCNc5nc(nc(c5c4ccc3OC(C(=O)N(c3c4)CCCOC)(C)C)CC)N
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)NCCNS(=O)(=O)c2ccc3ccccc3c2)c4ccc5c(c4)N(C(=O)C(O5)(C)C)CCCOC
FormulaC32 H38 N6 O5 S
NameN-[2-({2-AMINO-6-ETHYL-5-[4-(3-METHOXYPROPYL)-2,2-DIMETHYL-3-OXO-3,4-DIHYDRO-2H-1,4-BENZOXAZIN-6-YL]PYRIMIDIN-4-YL}AMINO)ETHYL]NAPHTHALENE-2-SULFONAMIDE
ChEMBLCHEMBL1234021
DrugBank
ZINCZINC000014966605
PDB chain2il2 Chain A Residue 401 [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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PDB2il2 Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		T13 Q14 Y15 V31 D33 G35 Y78 S79 T80 L116 F119 V122 D221 G223 S225 F248 H296
Binding residue
(residue number reindexed from 1)		T16 Q17 Y18 V34 D36 G38 Y81 S82 T83 L119 F122 V125 D224 G226 S228 F251 H299
Annotation score1
Binding affinityMOAD: Kd=79nM
BindingDB: IC50=27nM,Kd=79nM
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 N38 W40 Y78 D221 A224
Catalytic site (residue number reindexed from 1) D36 S39 N41 W43 Y81 D224 A227
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
View graph for
Biological Process
External links
PDB RCSB:2il2, PDBe:2il2, PDBj:2il2
PDBsum2il2
PubMed17113558
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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