Structure of PDB 8ahg Chain A Binding Site BS01

Receptor Information
>8ahg Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHEQFRAALQAVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVA
VKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFL
EGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRDIKSDSILL
THDGRVKLSDFGFCAQVSKEVPRRKSLVGTPYWMAPELISRLPYGPEVDI
WSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGF
LDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNRTR
Ligand information
Ligand IDM4I
InChIInChI=1S/C11H14N4O/c1-6(2)10-9-7(11(16)12-3)4-13-5-8(9)14-15-10/h4-6H,1-3H3,(H,12,16)(H,14,15)
InChIKeyGEGYOOMXCGLHBJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)c1c2c(cncc2[nH]n1)C(=O)NC
CACTVS 3.385CNC(=O)c1cncc2[nH]nc(C(C)C)c12
FormulaC11 H14 N4 O
Name~{N}-methyl-3-propan-2-yl-1~{H}-pyrazolo[3,4-c]pyridine-4-carboxamide
ChEMBLCHEMBL5209143
DrugBank
ZINC
PDB chain8ahg Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ahg PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Resolution1.885 Å
Binding residue
(original residue number in PDB)		I327 V335 M395 F397 L398 L447 S457
Binding residue
(residue number reindexed from 1)		I29 V37 M97 F99 L100 L149 S159
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ahg, PDBe:8ahg, PDBj:8ahg
PDBsum8ahg
PubMed36426238
UniProtO96013|PAK4_HUMAN Serine/threonine-protein kinase PAK 4 (Gene Name=PAK4)

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