Structure of PDB 2izs Chain A Binding Site BS01

Receptor Information
>2izs Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLMVGPNFRVGKKIGCGNFGELRLGKNLYTNEYVAIKLEPMKSRAPQLHL
EYRFYKQLGSGDGIPQVYYFGPCGKYNAMVLELLGPSLEDLFDLCDRTFS
LKTVLMIAIQLISRMEYVHSKNLIYRDVKPENFLIGRPGNKTQQVIHIID
FALAKEYIDPETKKHIPYREHKSLTGTARYMSINTHLGKEQSRRDDLEAL
GHMFMYFLRGSLPWQGLKADTLKERYQKIGDTKRATPIEVLCENFPEMAT
YLRYVRRLDFFEKPDYDYLRKLFTDLFDRKGYMFDYEYDWIGKQLPTP
Ligand information
Ligand IDBRQ
InChIInChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1
InChIKeyWWGPTHOMFHDEEC-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc(c1)Cl)Nc2[nH+]c(c(s2)C(=O)c3ccc(cc3)F)N
CACTVS 3.341Nc1[nH+]c(Nc2cccc(Cl)c2)sc1C(=O)c3ccc(F)cc3
ACDLabs 10.04Fc1ccc(cc1)C(=O)c3sc(Nc2cc(Cl)ccc2)[nH+]c3N
FormulaC16 H12 Cl F N3 O S
Name{[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE
ChEMBL
DrugBankDB07489
ZINC
PDB chain2izs Chain A Residue 1334 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2izs Inhibitor Binding by Casein Kinases
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N53 L57 A70 L118 L119 G120 P121 L169 I184 P331 T332 P333
Binding residue
(residue number reindexed from 1)		N18 L22 A35 L83 L84 G85 P86 L134 I149 P296 T297 P298
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D162 K164 T212
Catalytic site (residue number reindexed from 1) D127 K129 T177
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2izs, PDBe:2izs, PDBj:2izs
PDBsum2izs
PubMed
UniProtQ9Y6M4|KC1G3_HUMAN Casein kinase I isoform gamma-3 (Gene Name=CSNK1G3)

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