Structure of PDB 2izt Chain A Binding Site BS01

Receptor Information
>2izt Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LMVGPNFRVGKKIGCFGELRLGKNLYTNEYVAIKLEPMKSRAPQLHLEYR
FYKQLGSGDGIPQVYYFGPCGKYNAMVLELLGPSLEDLFDLCDRTFSLKT
VLMIAIQLISRMEYVHSKNLIYRDVKPENFLIGRPGNKTQQVIHIIDFAL
AKEYIDPETKKHIPYREHKSLTGTARYMSINTHLGKEQSRRDDLEALGHM
FMYFLRGSLPWQGLKADTLKERYQKIGDTKRATPIEVLCENFPEMATYLR
YVRRLDFFEKPDYDYLRKLFTDLFDRKGYMFDYEYDWIGKQLPTPV
Ligand information
Ligand ID23D
InChIInChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15-/m1/s1
InChIKeyUTBSBSOBZHXMHI-HUUCEWRRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]4CCCC[C@H]4N)nc12
OpenEye OEToolkits 1.5.0CCn1cnc2c1nc(nc2Nc3cccc(c3)Cl)NC4CCCCC4N
ACDLabs 10.04Clc1cccc(c1)Nc3nc(nc2c3ncn2CC)NC4CCCCC4N
CACTVS 3.341CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[CH]4CCCC[CH]4N)nc12
OpenEye OEToolkits 1.5.0CCn1cnc2c1nc(nc2Nc3cccc(c3)Cl)N[C@@H]4CCCC[C@H]4N
FormulaC19 H24 Cl N7
NameN2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE
ChEMBLCHEMBL1532768
DrugBank
ZINC
PDB chain2izt Chain A Residue 1335 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2izt Inhibitor Binding by Casein Kinases
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L57 L116 L119 G120 P121 L169 I184 P331 T332 P333
Binding residue
(residue number reindexed from 1)		L19 L78 L81 G82 P83 L131 I146 P293 T294 P295
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D162 K164 T212
Catalytic site (residue number reindexed from 1) D124 K126 T174
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2izt, PDBe:2izt, PDBj:2izt
PDBsum2izt
PubMed
UniProtQ9Y6M4|KC1G3_HUMAN Casein kinase I isoform gamma-3 (Gene Name=CSNK1G3)

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