Structure of PDB 8pqa Chain A Binding Site BS01

Receptor Information
>8pqa 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]
NNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSD
AAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGP
TLVITEYCCYGDLLNFLRRKRDEFVPLTLEHLLSFSYQVAKGMAFLASKN
CIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMA
PESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGF
RMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISE
Ligand information
Ligand ID98A
InChIInChI=1S/C18H19N9/c1-24-11-15(10-22-24)14-9-16-17(21-13-23-27(16)12-14)25-5-7-26(8-6-25)18-19-3-2-4-20-18/h2-4,9-13H,5-8H2,1H3
InChIKeyHKKJTAWWASVXFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)c2cc3c(ncnn3c2)N4CCN(CC4)c5ncccn5
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncccn5)c3c2
FormulaC18 H19 N9
Name6-(1-methylpyrazol-4-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazine
ChEMBL
DrugBank
ZINC
PDB chain8pqa Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8pqa Avapritinib-based SAR studies reveal a binding pocket in KIT and PDGFRA
Resolution1.65 Å
Binding residue
(original residue number in PDB)		L595 G596 F600 Y672 C673 G676 L799 C809 D810
Binding residue
(residue number reindexed from 1)		L30 G31 F35 Y107 C108 G111 L162 C172 D173
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8pqa, PDBe:8pqa, PDBj:8pqa
PDBsum8pqa
PubMed38167404
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

[Back to BioLiP]