Structure of PDB 8pqf Chain A Binding Site BS01

Receptor Information
>8pqf Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSD
AAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGPT
LVITEYCCYGDLLNFLRRKRDEFVPYDFLTLEHLLSFSYQVAKGMAFLAS
KNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDNARLPVKWMA
PESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGF
RMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISES
Ligand information
Ligand ID9KI
InChIInChI=1S/C28H29FN10O2/c1-28(35-27(40)41-3,21-4-6-23(29)7-5-21)22-14-30-26(31-15-22)38-10-8-37(9-11-38)25-24-12-19(17-39(24)34-18-32-25)20-13-33-36(2)16-20/h4-7,12-18H,8-11H2,1-3H3,(H,35,40)/t28-/m0/s1
InChIKeyKTPLYBJJFYLCFB-NDEPHWFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)OC
CACTVS 3.385COC(=O)N[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
CACTVS 3.385COC(=O)N[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
OpenEye OEToolkits 2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)NC(=O)OC
FormulaC28 H29 F N10 O2
Namemethyl ~{N}-[(1~{S})-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain8pqf 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]
PDB8pqf Avapritinib-based SAR studies reveal a binding pocket in KIT and PDGFRA
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L595 G596 G598 F600 G601 K602 V603 K623 M624 E671 Y672 C673 G676 L799
Binding residue
(residue number reindexed from 1)		L30 G31 G33 F35 G36 K37 V38 K58 M59 E105 Y106 C107 G110 L164
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:8pqf, PDBe:8pqf, PDBj:8pqf
PDBsum8pqf
PubMed38167404
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

[Back to BioLiP]