Research workbench

MEK1 in complex with bi 847325

Analyse MEK1 in complex with bi 847325 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5EYM
Type: protein
Length: 584 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dual specificity mitogen-activated protein kinase kinase 1
EC: 2.7.12.2
UniProt: Q02750
Ligands: 5U5, CA
Pockets: 7 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Dual specificity mitogen-activated protein kinase kinase 1 (EC 2.7.12.2)	protein	292	45% helix, 15% strand	Q02750

Ligands and binding sites

5U5 · 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide · ligand · 2 copies · chains A, B
CA · Calcium ion · metal · 3 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	456	0.73	0.82	47	5U5
2	475	0.73	0.82	48	5U5
3	381	0.63	0.78	45	empty
4	200	0.53	0.77	19	empty
5	142	0.52	0.80	25	empty

Interfaces

1 interface between chains.

A–B · 146 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

5EYM · MEK1 in complex with bi 847325 · the same entry in another collection · chain A against A, TM-score 1.00
Q02750 · AlphaFold monomer V2.0 prediction for dual specificity mitogen- activated protein kinase… · a predicted model of the same protein · chain A against A, TM-score 0.98

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q02750
Elsewhere: RCSB PDB 5EYM · PDBe 5EYM · UniProt Q02750

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