Structure of PDB 8pqi Chain A Binding Site BS01

Receptor Information
>8pqi Chain A (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDGHEYIYVDPMQLPYDSRWEFPRDGLVLGRVLGSGAFGKVVEGTAYGLS
RSQPVMKVAVKMLKPTARSSEKQALMSELKIMTHLGPHLNIVNLLGACTK
SGPIYIIIEYCFYGDLVNYLHKNRDSFLGLTLLDLLSFTYQVARGMEFLA
SKNCVHRDLAARNVLLAQGKIVKICDFGLARDIMTFLPVKWMAPESIFDN
LYTTLSDVWSYGILLWEIFSLGGTPYPGMMVDSTFYNKIKSGYRMAKPDH
ATSEVYEIMVKCWNSEPEKRPSFYHLSEIVENLLPGQYKKSYEKIHLDF
Ligand information
Ligand ID9OO
InChIInChI=1S/C28H31FN10/c1-4-33-28(2,22-5-7-24(29)8-6-22)23-15-30-27(31-16-23)38-11-9-37(10-12-38)26-25-13-20(18-39(25)35-19-32-26)21-14-34-36(3)17-21/h5-8,13-19,33H,4,9-12H2,1-3H3/t28-/m0/s1
InChIKeyXXXYMYPGZVMPNH-NDEPHWFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C
CACTVS 3.385CCN[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
CACTVS 3.385CCN[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
OpenEye OEToolkits 2.0.7CCN[C@@](C)(c1ccc(cc1)F)c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C
FormulaC28 H31 F N10
Name(1~{S})-~{N}-ethyl-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]ethanamine
ChEMBL
DrugBank
ZINC
PDB chain8pqi Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pqi Avapritinib-based SAR studies reveal a binding pocket in KIT and PDGFRA
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G602 G605 K606 V607 K627 M628 L629 Y676 C677 G680 L825 D836
Binding residue
(residue number reindexed from 1)		G36 G39 K40 V41 K61 M62 L63 Y110 C111 G114 L165 D176
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

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Molecular Function
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Biological Process
External links
PDB RCSB:8pqi, PDBe:8pqi, PDBj:8pqi
PDBsum8pqi
PubMed38167404
UniProtP16234|PGFRA_HUMAN Platelet-derived growth factor receptor alpha (Gene Name=PDGFRA)

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