MolNFT v1 · #85082 · protein
The crystal structure of the human BUB1 tpr domain in complex with the ki motif of KNL1
4A1G · Mitotic checkpoint SERINE/THREONINE-protein kinase BUB1: “The crystal structure of the human BUB1 tpr domain in complex with the ki motif of KNL1”. X-ray diffraction, 11 pockets (best druggability 0.87). MolNFT v1 #85082 on…
- PDB
- 4A1G
- Type
- protein
- Length
- 650 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitotic checkpoint SERINE/THREONINE-protein kinase BUB1; Protein CASC5
- EC
- 2.7.11.1
- UniProt
- O43683, Q8NG31
- Pockets
- 11 · best druggability 0.87
Structure
x-ray diffraction · 6 distinct chains · 70% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitotic checkpoint SERINE/THREONINE-protein kinase BUB1 (EC 2.7.11.1) | protein | 146 | 69% helix, 2% strand | O43683 |
| B, C | Mitotic checkpoint SERINE/THREONINE-protein kinase BUB1 (EC 2.7.11.1) | protein | 149 | 75% helix, 2% strand | O43683 |
| D | Mitotic checkpoint SERINE/THREONINE-protein kinase BUB1 (EC 2.7.11.1) | protein | 148 | 72% helix, 2% strand | O43683 |
| E | Protein CASC5 | protein | 12 | 58% helix, 8% strand | Q8NG31 |
| F, G | Protein CASC5 | protein | 15 | 53% helix, 7% strand | Q8NG31 |
| H | Protein CASC5 | protein | 16 | 44% helix, 6% strand | Q8NG31 |
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 949 | 0.87 | 0.88 | 110 | empty |
| 2 | 75 | 0.57 | 0.88 | 18 | empty |
| 3 | 56 | 0.54 | 0.88 | 13 | empty |
| 4 | 54 | 0.50 | 0.86 | 14 | empty |
| 5 | 52 | 0.47 | 0.85 | 15 | empty |
Interfaces
11 interfaces between chains.
- C–D · 1253 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1221 Ų buried · 13 hydrogen bonds · protein-protein
- C–G · 654 Ų buried · 9 hydrogen bonds · protein-protein
- B–F · 647 Ų buried · 8 hydrogen bonds · protein-protein
- D–H · 558 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 4A1G · The crystal structure of the human Bub1 TPR domain in complex with the KI motif of Knl1 · the same entry in another collection · chain H against H, 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 B against A, TM-score 0.97
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
- Every structure of UniProt Q8NG31
- Elsewhere: RCSB PDB 4A1G · PDBe 4A1G · UniProt O43683 · UniProt Q8NG31
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