Structure of PDB 9axh Chain B Binding Site BS01

Receptor Information
>9axh Chain B (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSH
KPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDG
EISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIM
HRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQG
THYSVQSDIWSMGLSLVEMAVGRYPIMAIFELLDYIVNEPPPKLPSGVFS
LEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
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 chain9axh Chain B 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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PDB9axh 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.
Resolution2.81 Å
Binding residue
(original residue number in PDB)		L118 V127 I141 R189 D190 C207 D208 F209 G210 V211 L215 I216 A220 R234
Binding residue
(residue number reindexed from 1)		L81 V90 I104 R152 D153 C170 D171 F172 G173 V174 L178 I179 A183 R197
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

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Molecular Function
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Biological Process
External links
PDB RCSB:9axh, PDBe:9axh, PDBj:9axh
PDBsum9axh
PubMed38588399
UniProtQ02750|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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