Structure of PDB 7qie Chain D Binding Site BS01

Receptor Information
>7qie Chain D (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRAADPLVGVFLWGVAHSINELSQVPPPVMLLPDDFKASSKIKVNNHLFH
RENLPSHFKFKEYCPQVFRNLRDRFGIDDQDYLVSLTRNPPSESEGSDGR
FLISYDRTLVIKEVSSEDIADMHSNLSNYHQYIVKCHGNTLLPQFLGMYR
VSVDNEDSYMLVMRNMFSHRLPVHRKYDLKGSLVSREASDKEKVKELPTL
KDMDFLNKNQKVYIGEEEKKIFLEKLKRDVEFLVQLKIMDYSLLLGIHDI
IRLGPGEFESFIDVYAIRSAEGAPQKEVYFMGLIDILTQYDAKKHPEQYA
KRFLDFITNIF
Ligand information
Ligand IDDVF
InChIInChI=1S/C22H23N5/c1-15(2)17-9-4-5-10-18(17)21-25-19-11-13-27(3)20(19)22(26-21)24-14-16-8-6-7-12-23-16/h4-13,15H,14H2,1-3H3,(H,24,25,26)
InChIKeyXIEZMAUGHWKZDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n2
OpenEye OEToolkits 2.0.7CC(C)c1ccccc1c2nc3ccn(c3c(n2)NCc4ccccn4)C
FormulaC22 H23 N5
Name5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine
ChEMBLCHEMBL5085734
DrugBank
ZINC
PDB chain7qie Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qie Development of Selective Phosphatidylinositol 5-Phosphate 4-Kinase gamma Inhibitors with a Non-ATP-competitive, Allosteric Binding Mode.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		D161 M162 N165 Y169 P183 F185 L273 I278 I373 D374 T377
Binding residue
(residue number reindexed from 1)		D121 M122 N125 Y129 P143 F145 L233 I238 I284 D285 T288
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7qie, PDBe:7qie, PDBj:7qie
PDBsum7qie
PubMed35148092
UniProtQ8TBX8|PI42C_HUMAN Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (Gene Name=PIP4K2C)

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