Structure of PDB 2iku Chain A Binding Site BS01

Receptor Information
>2iku Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF
DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDLIY
InChIInChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1
InChIKeyUOYVKYJWAXJTTE-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N(C(CC3)c4ccccc4)CCCOC
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc3c(c2)N([C@@H](CC3)c4ccccc4)CCCOC
ACDLabs 10.04n4c(c(c1ccc3c(c1)N(C(c2ccccc2)CC3)CCCOC)c(nc4N)N)CC
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3CC[CH](N(CCCOC)c3c2)c4ccccc4
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc3CC[C@H](N(CCCOC)c3c2)c4ccccc4
FormulaC25 H31 N5 O
Name6-ETHYL-5-[(2S)-1-(3-METHOXYPROPYL)-2-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-7-YL]PYRIMIDINE-2,4-DIAMINE
ChEMBL
DrugBankDB08099
ZINCZINC000014966595
PDB chain2iku Chain A Residue 336 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iku Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		D33 Y78 T80 F114 F119 V122 D221 G223
Binding residue
(residue number reindexed from 1)		D35 Y80 T82 F116 F121 V124 D223 G225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.10,Kd=79nM
BindingDB: IC50=58nM
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 N38 W40 Y78 D221 A224
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 Y80 D223 A226
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:2iku, PDBe:2iku, PDBj:2iku
PDBsum2iku
PubMed17113558
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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