Structure of PDB 7qpn Chain B Binding Site BS02

Receptor Information
>7qpn Chain B (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKVFRAADPLVGVFLWGVAHSINELSQVPPPVMLLPDDFKASSKIKVNNH
LFHRENLPSHFKFKEYCPQVFRNLRDRFGIDDQDYLVSLTRNPPSESEGS
DGRFLISYDRTLVIKEVSSEDIADMHSNLSNYHQYIVKCHGNTLLPQFLG
MYRVSVDNEDSYMLVMRNMFSHRLPVHRKYDLKGSLVSREASDKEKVKEL
PTLKDMDFLNKNQKVYIGEEEKKIFLEKLKRDVEFLVQLKIMDYSLLLGI
HDIIRGSEPEEEGEFESFIDVYAIRSAEGAPQKEVYFMGLIDILTQHPEQ
YAKRFLDFITNIF
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 chain7qpn Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qpn Development of Selective Phosphatidylinositol 5-Phosphate 4-Kinase gamma Inhibitors with a Non-ATP-competitive, Allosteric Binding Mode.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D161 M162 N165 Y169 F185 I373 D374 T377
Binding residue
(residue number reindexed from 1)		D124 M125 N128 Y132 F148 I291 D292 T295
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:7qpn, PDBe:7qpn, PDBj:7qpn
PDBsum7qpn
PubMed35148092
UniProtQ8TBX8|PI42C_HUMAN Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (Gene Name=PIP4K2C)

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