Structure of PDB 7oai Chain D Binding Site BS01

Receptor Information
>7oai Chain D (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLFEDVYELCEVIGKGPFSVVRRCINRETGQQFAVKIVDVAKFTSSPGLS
TEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIVK
RADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPHCVLLASKENS
APVKLGGFGVAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWGC
GVILFILLSGCLPFYGTKERLFEGIIKGKYKMNPRQWSHISESAKDLVRR
MLMLDPAERITVYEALNHPWLKERDRYAYKIHLPETVEQLRKFNARRK
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 D 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 G19 A39 F91 E92 F93 M94 D95 G96 A97 C146 L148 G161 G162
Binding residue
(residue number reindexed from 1)		I13 G14 A34 F86 E87 F88 M89 D90 G91 A92 C141 L143 G156 G157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 C146 G162 T182
Catalytic site (residue number reindexed from 1) D136 K138 C141 G157 T177
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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