Structure of PDB 2iko Chain A Binding Site BS01

Receptor Information
>2iko 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 ID7IG
InChIInChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
InChIKeySRRWXMSVQYQCRX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(NCc3cc(F)cc(F)c3)cc2
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(cc2)NCc3cc(cc(c3)F)F
ACDLabs 10.04Fc1cc(cc(F)c1)CNc3ccc(c2c(nc(nc2CC)N)N)cc3
FormulaC19 H19 F2 N5
Name5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHENYL}-6-ETHYLPYRIMIDINE-2,4-DIAMINE
ChEMBLCHEMBL230153
DrugBankDB07244
ZINCZINC000014966588
PDB chain2iko Chain A Residue 601 [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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PDB2iko Binding thermodynamics of substituted diaminopyrimidine renin inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V31 D33 Y78 T80 P113 F114 L116 V122 D221 G223
Binding residue
(residue number reindexed from 1)		V34 D36 Y81 T83 P116 F117 L119 V125 D224 G226
Annotation score1
Binding affinityMOAD: Kd=3571nM
PDBbind-CN: -logKd/Ki=5.45,Kd=3571nM
BindingDB: IC50=4000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 N38 W40 D221 A224
Catalytic site (residue number reindexed from 1) D36 S39 N41 W43 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

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Molecular Function
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Biological Process
External links
PDB RCSB:2iko, PDBe:2iko, PDBj:2iko
PDBsum2iko
PubMed17113558
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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