Structure of PDB 8pq9 Chain C Binding Site BS01

Receptor Information
>8pq9 Chain C (length=299) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKS
DAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGG
PTLVITEYCCYGDLLNFLRRKRDEFVPYKDFLTLEHLLSFSYQVAKGMAF
LASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLP
VKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKM
IKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISES
Ligand information
Ligand ID9JI
InChIInChI=1S/C26H27FN10/c1-26(28,20-3-5-22(27)6-4-20)21-13-29-25(30-14-21)36-9-7-35(8-10-36)24-23-11-18(16-37(23)33-17-31-24)19-12-32-34(2)15-19/h3-6,11-17H,7-10,28H2,1-2H3/t26-/m0/s1
InChIKeyDWYRIWUZIJHQKQ-SANMLTNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N
OpenEye OEToolkits 2.0.7C[C@](c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5ncn4)c6cnn(c6)C)N
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C](C)(N)c6ccc(F)cc6)c3c2
CACTVS 3.385Cn1cc(cn1)c2cn3ncnc(N4CCN(CC4)c5ncc(cn5)[C@@](C)(N)c6ccc(F)cc6)c3c2
FormulaC26 H27 F N10
NameAvapritinib;
(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]ethanamine
ChEMBLCHEMBL4204794
DrugBankDB15233
ZINC
PDB chain8pq9 Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pq9 Avapritinib-based SAR studies reveal a binding pocket in KIT and PDGFRA
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L595 G596 G598 G601 K602 V603 K623 M624 L625 Y672 C673 G676 L799
Binding residue
(residue number reindexed from 1)		L31 G32 G34 G37 K38 V39 K59 M60 L61 Y108 C109 G112 L167
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:8pq9, PDBe:8pq9, PDBj:8pq9
PDBsum8pq9
PubMed38167404
UniProtP10721|KIT_HUMAN Mast/stem cell growth factor receptor Kit (Gene Name=KIT)

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