Structure of PDB 8bq4 Chain A Binding Site BS01

Receptor Information
>8bq4 Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPLVGVFLWGVAHSINELSQVPPPVMLLPDDFKASSKIKVNNHLFHRENL
PSHFKFKEYCPQVFRNLRDRFGIDDQDYLVSLTRNPPSESERFLISYDRT
LVIKEVSSEDIADMHSNLSNYHQYIVKCHGNTLLPQFLGMYRVSVDNEDS
YMLVMRNMFSHRLPVHRKYDLKGSLVSREASDKEKVKELPTLKDMDFLNK
NQKVYIGEEEKKIFLEKLKRDVEFLVQLKIMDYSLLLGIHDIIDVYAIRS
AEGAPQKEVYFMGLIDILVHPEQYAKRFLDFITNI
Ligand information
Ligand IDQZR
InChIInChI=1S/C14H13N3O2S2/c1-9-7-12-13(15-8-16-14(12)20-9)17-10-3-5-11(6-4-10)21(2,18)19/h3-8H,1-2H3,(H,15,16,17)
InChIKeyQVQHWPLHUNEREE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc2c(ncnc2s1)Nc3ccc(cc3)S(=O)(=O)C
CACTVS 3.385Cc1sc2ncnc(Nc3ccc(cc3)[S](C)(=O)=O)c2c1
FormulaC14 H13 N3 O2 S2
Name6-methyl-~{N}-(4-methylsulfonylphenyl)thieno[2,3-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINC
PDB chain8bq4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bq4 The Identification of Potent, Selective, and Brain Penetrant PI5P4K gamma Inhibitors as In Vivo-Ready Tool Molecules.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		K152 M203 N205 M206 F207 L284 I373 L376
Binding residue
(residue number reindexed from 1)		K104 M155 N157 M158 F159 L236 I265 L268
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.149: 1-phosphatidylinositol-5-phosphate 4-kinase.
Gene Ontology
Molecular Function
GO:0052742 phosphatidylinositol kinase activity
Biological Process
GO:0046488 phosphatidylinositol metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8bq4, PDBe:8bq4, PDBj:8bq4
PDBsum8bq4
PubMed36516442
UniProtQ8TBX8|PI42C_HUMAN Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (Gene Name=PIP4K2C)

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