Structure of PDB 9axx Chain A Binding Site BS01

Receptor Information
>9axx Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPS
GLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEIS
ICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRD
VKPSNILVNSRGEIKLCDFGVSGQLIDAMANAFVGTRSYMSPERLQGTHY
SVQSDIWSMGLSLVEMAVGRYPIGSMAIFELLDYIVNEPPPKLPSGVFSL
EFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN
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 chain9axx Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB9axx 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.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		L118 V127 I141 R189 D190 C207 D208 F209 G210 V211 S212 L215 I216 M219 M230
Binding residue
(residue number reindexed from 1)		L78 V87 I101 R149 D150 C167 D168 F169 G170 V171 S172 L175 I176 M179 M190
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.12.2: mitogen-activated protein kinase 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
View graph for
Biological Process
External links
PDB RCSB:9axx, PDBe:9axx, PDBj:9axx
PDBsum9axx
PubMed38588399
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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