MolNFT v1 · #86912 · protein
Crystal structure of yeast BUB3-BUB1 bound to phospho-SPC105
4BL0 · Cell cycle arrest protein BUB3: “Crystal structure of yeast BUB3-BUB1 bound to phospho-SPC105”. X-ray diffraction, 1 ligand (MG), 8 pockets (best druggability 0.73). MolNFT v1 #86912 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4BL0
- Type
- protein
- Length
- 775 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cell cycle arrest protein BUB3; Checkpoint SERINE/THREONINE-protein kinase BUB1; Spindle…
- EC
- 2.7.11.1
- UniProt
- P26449, P41695, P53148
- Ligands
- MG
- Pockets
- 8 · best druggability 0.73
Structure
x-ray diffraction · 5 distinct chains · 7% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Cell cycle arrest protein BUB3 | protein | 331 | 2% helix, 53% strand | P26449 |
| B | Checkpoint SERINE/THREONINE-protein kinase BUB1 (EC 2.7.11.1) | protein | 44 | 27% helix, 14% strand | P41695 |
| C | Spindle pole body component SPC105 | protein | 12 | 0% helix, 33% strand | P53148 |
| E | Checkpoint SERINE/THREONINE-protein kinase BUB1 (EC 2.7.11.1) | protein | 45 | 27% helix, 13% strand | P41695 |
| F | Spindle pole body component SPC105 | protein | 12 | 0% helix, 42% strand | P53148 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 299 | 0.73 | 0.86 | 46 | empty |
| 2 | 453 | 0.67 | 0.79 | 42 | empty |
| 3 | 447 | 0.67 | 0.79 | 42 | MG |
| 4 | 91 | 0.52 | 0.84 | 21 | empty |
| 5 | 102 | 0.44 | 0.79 | 22 | empty |
Interfaces
9 interfaces between chains.
- D–E · 1728 Ų buried · 27 hydrogen bonds · protein-protein
- A–B · 1712 Ų buried · 22 hydrogen bonds · protein-protein
- A–D · 954 Ų buried · 18 hydrogen bonds · protein-protein
- D–F · 698 Ų buried · 13 hydrogen bonds · protein-protein
- A–C · 673 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 4BL0 · Crystal structure of yeast Bub3-Bub1 bound to phospho-Spc105 · the same entry in another collection · chain F against F, TM-score 1.00
- P26449 · AlphaFold monomer V2.0 prediction for cell cycle arrest protein BUB3 (P26449) · a predicted model of the same protein · chain D against A, TM-score 0.97
- P41695 · AlphaFold monomer V2.0 prediction for checkpoint SERINE/THREONINE- protein kinase BUB1… · a predicted model of the same protein · chain E against A, TM-score 0.74
- P53148 · AlphaFold monomer V2.0 prediction for spindle pole body component SPC105 (P53148) · a predicted model of the same protein · chain F against A, TM-score 0.38
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 P26449
- Every structure of UniProt P41695
- Every structure of UniProt P53148
- Elsewhere: RCSB PDB 4BL0 · PDBe 4BL0 · UniProt P26449 · UniProt P41695 · UniProt P53148
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