Structure of PDB 7oai Chain B Binding Site BS01

Receptor Information
>7oai Chain B (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVLFEDVYELCEVIGKGPFSVVRRCINRETGQQFAVKIVDVAKFTSSPGL
STEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIV
KRADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPHCVLLASKEN
SAPVKLGGFGVAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWG
CGVILFILLSGCLPFYGTKERLFEGIIKGKYKMNPRQWSHISESAKDLVR
RMLMLDPAERITVYEALNHPWLKERDRYAYKIHLPETVEQLRKFNARRK
Ligand information
Ligand IDV5W
InChIInChI=1S/C23H28Cl2N6O3/c24-16-6-7-19(25)15(12-16)13-27-22-28-14-18(20(30-22)29-17-4-1-2-5-17)21(32)26-8-3-9-31-10-11-34-23(31)33/h6-7,12,14,17H,1-5,8-11,13H2,(H,26,32)(H2,27,28,29,30)
InChIKeyXYASHXPUZJDWIO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(Cl)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC4CCCC4)n2)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cl)CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCOC4=O)Cl
FormulaC23 H28 Cl2 N6 O3
Name4-(Cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxo-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide;
2-[[2,5-bis(chloranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidene-1,3-oxazolidin-3-yl)propyl]pyrimidine-5-carboxamide;
71552942
ChEMBLCHEMBL2312304
DrugBank
ZINCZINC000095596939
PDB chain7oai Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oai Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I18 A39 F93 M94 D95 G96 C146 L148 G161 G162
Binding residue
(residue number reindexed from 1)		I14 A35 F89 M90 D91 G92 C142 L144 G157 G158
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 C146 G162 T182
Catalytic site (residue number reindexed from 1) D137 K139 C142 G158 T178
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:7oai, PDBe:7oai, PDBj:7oai
PDBsum7oai
PubMed34543009
UniProtO14936|CSKP_HUMAN Peripheral plasma membrane protein CASK (Gene Name=CASK)

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