Structure of PDB 9axm Chain A Binding Site BS02

Receptor Information

>9axm Chain A (length=305) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSH
KPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDG
EISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIM
HRDVKPSNILVNSRGEIKLCDFGVSGQLIDAMANAFVGTRSYMSPERLQG
THYSVQSDIWSMGLSLVEMAVGRYPIGSGSMAIFELLDYIVNEPPPKLPS
GVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCS
TIGLN

Ligand information

Ligand ID

InChI

InChI=1S/Mg/q+2

InChIKey

JLVVSXFLKOJNIY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Mg+2]
CACTVS 3.341	[Mg++]

Formula

Name

MAGNESIUM ION

PDB chain

9axm Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9axm 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.
Resolution	2.42 Å
Binding residue (original residue number in PDB)	N195 D208
Binding residue (residue number reindexed from 1)	N158 D171
Annotation score	1

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:9axm, PDBe:9axm, PDBj:9axm
PDBsum	9axm
PubMed	38588399
UniProt	Q02750\|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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