Structure of PDB 9aya Chain B

Receptor sequence

>9ayaB (length=299) Species: 9606 (Homo sapiens)

LDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSG
LVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISI
CMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDV
KPSNILVNSRGEIKLCDFGVSGQLIDAMANAFVGTRSYMSPERLQGTHYS
VQSDIWSMGLSLVEMAVGRYPIGSMAIFELLDYIVNEPPPKLPSGVFSLE
FQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLN

3D structure

• 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.
• Chain: B
• Resolution: 2.59 Å

Enzymatic activity

• Enzyme Commision number: 2.7.12.2: mitogen-activated protein kinase kinase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	A1AHE	B	V127 I141 M143 R189 D190 D208 F209 G210 V211 S212 L215 I216 M230 R234	V86 I100 M102 R148 D149 D167 F168 G169 V170 S171 L174 I175 M189 R193
BS02	ANP	B	L74 G77 A95 K97 M143 M146 S150 Q153 K192 S194 L197	L33 G36 A54 K56 M102 M105 S109 Q112 K151 S153 L156
BS03	MG	B	N195 D208	N154 D167

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation

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)