Structure of PDB 8pqb Chain A Binding Site BS01

Receptor Information
>8pqb Chain A (length=280) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLMTVAV
KMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEY
CCYGDLLNFLRRKRDEFVPYKDFLTLEHLLSFSYQVAKGMAFLASKNCIH
RDLAARNILLTHGNITKICDFGLARDIKRLPVKWMAPESIFNSVYTFESD
VWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYD
IMKTCWDADPDKRPTFKQIVQDIEKQISES
Ligand information
Ligand ID9XO
InChIInChI=1S/C28H31FN10/c1-28(35(2)3,22-5-7-24(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)34-19-32-26)21-14-33-36(4)17-21/h5-8,13-19H,9-12H2,1-4H3/t28-/m0/s1
InChIKeyUDARLCIFKQITPT-NDEPHWFRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N(C)C
OpenEye OEToolkits 2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N(C)C
CACTVS 3.385CN(C)[C](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
CACTVS 3.385CN(C)[C@@](C)(c1ccc(F)cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C)c6
FormulaC28 H31 F N10
Name(1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-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 chain8pqb 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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PDB8pqb Avapritinib-based SAR studies reveal a binding pocket in KIT and PDGFRA
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L595 G596 G601 K602 V603 K623 M624 L625 Y672 C673 G676 L799
Binding residue
(residue number reindexed from 1)		L29 G30 G35 K36 V37 K51 M52 L53 Y100 C101 G104 L159
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:8pqb, PDBe:8pqb, PDBj:8pqb
PDBsum8pqb
PubMed38167404
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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