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Structure of BUB1 kinase domain

Analyse Structure of BUB1 kinase domain in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4QPM
Type: protein
Length: 659 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitotic checkpoint SERINE/THREONINE-protein kinase BUB1
EC: 2.7.11.1
UniProt: O43683
Ligands: ADP, MG, CL
Pockets: 7 · best druggability 0.75

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitotic checkpoint SERINE/THREONINE-protein kinase BUB1 (EC 2.7.11.1)	protein	330	39% helix, 20% strand	O43683
B	Mitotic checkpoint SERINE/THREONINE-protein kinase BUB1 (EC 2.7.11.1)	protein	329	39% helix, 20% strand	O43683

Ligands and binding sites

ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · 4 copies · chains A, B
CL · Chloride ion · ion · 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	622	0.75	0.81	85	ADP, MG
2	605	0.75	0.81	75	ADP, MG
3	511	0.64	0.76	49	empty
4	72	0.40	0.79	12	CL
5	62	0.36	0.78	11	empty

Interfaces

1 interface between chains.

A–B · 630 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

4QPM · Structure of Bub1 kinase domain · the same entry in another collection · chain A against A, TM-score 1.00
O43683 · AlphaFold monomer V2.0 prediction for mitotic checkpoint SERINE/THREONINE-protein kinase… · a predicted model of the same protein · chain A against A, TM-score 0.99

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 O43683
Elsewhere: RCSB PDB 4QPM · PDBe 4QPM · UniProt O43683

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