Structure of PDB 2cmw Chain A Binding Site BS01

Receptor Information
>2cmw Chain A (length=295) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVGKKIGCGNFGELRLGKNLYTNEYVAIKLEPIKSRAPQLHLEYRFYKQ
LGSAGEGLPQVYYFGPCGKYNAMVLELLGPSLEDLFDLCDRTFTLKTVLM
IAIQLLSRMEYVHSKNLIYRDVKPENFLIGRQGNKKEHVIHIIDFGLAKE
YIDPETKKHIPYREHKSLGTARYMSINTHLGKEQSRRDDLEALGHMFMYF
LRGSLPWQGLKADTLKERYQKIGDTKRNTPIEALCENFPEEMATYLRYVR
RLDFFEKPDYEYLRTLFTDLFEKKGYTFDYAYDWVGRPIPTPVGS
Ligand information
Ligand IDOLP
InChIInChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKeyXZEFMZCNXDQXOZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)n1cnc2c1NC(=NC2=Nc3cccc(c3)Cl)NCCO
CACTVS 3.341CC(C)n1cnc2c1NC(=NC2=Nc3cccc(Cl)c3)NCCO
ACDLabs 10.04Clc3cccc(/N=C2\N=C(Nc1c2ncn1C(C)C)NCCO)c3
OpenEye OEToolkits 1.5.0CC(C)n1cnc\2c1NC(=N/C2=N\c3cccc(c3)Cl)NCCO
FormulaC16 H19 Cl N6 O
Name2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROANILINO)-9-ISOPROPYLPURINE
ChEMBLCHEMBL311228
DrugBankDB08325
ZINCZINC000002391782
PDB chain2cmw Chain A Residue 1340 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cmw Structure of Human Casein Kinase 1 Gamma-1 in Complex with 2-(2-Hydroxyethylamino)-6-(3-Chloroanilino)-9-Isopropylpurine (Casp Target)
Resolution1.75 Å
Binding residue
(original residue number in PDB)		I50 G51 L58 L118 L121 G122 L171 P334 T335 P336
Binding residue
(residue number reindexed from 1)		I7 G8 L15 L75 L78 G79 L128 P290 T291 P292
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D164 K166 T214
Catalytic site (residue number reindexed from 1) D121 K123 T170
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:2cmw, PDBe:2cmw, PDBj:2cmw
PDBsum2cmw
PubMed
UniProtQ9HCP0|KC1G1_HUMAN Casein kinase I isoform gamma-1 (Gene Name=CSNK1G1)

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