Structure of PDB 9aya Chain D Binding Site BS03

Receptor Information

>9aya Chain D (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAVVFKVSHKPSGL
VMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISIC
MEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVK
PSNILVNSRGEIKLCDFGVSGQLIDAMANGTRSYMSPERLQGTHYSVQSD
IWSMGLSLVEMAVGRYPIGMAIFELLDYIVNEPPPKLPSGVFSLEFQDFV
NKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN

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

9aya Chain D Residue 403 [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	9aya 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	2.59 Å
Binding residue (original residue number in PDB)	N195 D208
Binding residue (residue number reindexed from 1)	N153 D166
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:9aya, PDBe:9aya, PDBj:9aya
PDBsum	9aya
PubMed	38588399
UniProt	Q02750\|MP2K1_HUMAN Dual specificity mitogen-activated protein kinase kinase 1 (Gene Name=MAP2K1)

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