Structure of PDB 9axm Chain B Binding Site BS01

Receptor Information
>9axm Chain B (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWEVPPSEVQLLKRIGTGSFGTVFRGRWHGDVAVKVLKVSQPTAAQAFKN
EMQVLRKTRHVNILLFMGFMTRPGFAIITQWCEGSSLYHHLHVADTRFDM
VQLIDVARQTAQGMDYLHAKNIIHRDLKSNNIFLHEGLTVKIGDFGLGSV
LWMAAEVIRMQDPNPYSFQSDVYAYGVVLYELMTGSLPYSHIGCRDQIIF
MVGRGYLSPDLSKISSNCPKAMRRLLSDCLKFQREERPLFPQILATIELL
QRSL
Ligand information
Ligand IDA1AHE
InChIInChI=1S/C22H18F2N4O5S/c1-12-15-6-5-14(32-21-17(23)4-3-8-27-21)11-18(15)33-22(29)16(12)10-13-7-9-26-20(19(13)24)28-34(30,31)25-2/h3-9,11,25H,10H2,1-2H3,(H,26,28)
InChIKeyYQSZJOABXRROQR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CNS(=O)(=O)Nc1nccc(CC2=C(C)c3ccc(cc3OC2=O)Oc2ncccc2F)c1F
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)Oc3c(cccn3)F)Cc4ccnc(c4F)NS(=O)(=O)NC
CACTVS 3.385CN[S](=O)(=O)Nc1nccc(CC2=C(C)c3ccc(Oc4ncccc4F)cc3OC2=O)c1F
FormulaC22 H18 F2 N4 O5 S
NameN-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide
ChEMBL
DrugBank
ZINC
PDB chain9axm Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9axm The pan-RAF-MEK non degrading molecular glue NST-628 is a potent and brain penetrant inhibitor of the RAS-MAPK pathway with activity across diverse RAS- and RAF-driven cancers.
Resolution2.42 Å
Binding residue
(original residue number in PDB)		C514 R515
Binding residue
(residue number reindexed from 1)		C194 R195
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:9axm, PDBe:9axm, PDBj:9axm
PDBsum9axm
PubMed38588399
UniProtP10398|ARAF_HUMAN Serine/threonine-protein kinase A-Raf (Gene Name=ARAF)

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