MolNFT v1 · #101864 · protein
Tubulin-peloruside a-epothilone a complex
4O4L · Tubulin alpha-1B chain: “Tubulin-peloruside a-epothilone a complex”. X-ray diffraction, 6 ligands (GTP, GDP, POU), 20 pockets (best druggability 0.82). MolNFT v1 #101864 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4O4L
- Type
- protein
- Length
- 2,212 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tubulin alpha-1B chain; Tubulin beta-2B chain; Stathmin-4; Tubulin-tyrosine ligase
- UniProt
- P81947, Q6B856, P63043, E1BQ43
- Ligands
- GTP, GDP, POU, EP, MG, CA
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 6 distinct chains · 45% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tubulin alpha-1B chain | protein | 439 | 46% helix, 18% strand | P81947 |
| B | Tubulin beta-2B chain | protein | 428 | 47% helix, 20% strand | Q6B856 |
| C | Tubulin alpha-1B chain | protein | 440 | 47% helix, 17% strand | P81947 |
| D | Tubulin beta-2B chain | protein | 431 | 48% helix, 18% strand | Q6B856 |
| E | Stathmin-4 | protein | 123 | 76% helix, 14% strand | P63043 |
| F | Tubulin-tyrosine ligase | protein | 351 | 25% helix, 21% strand | E1BQ43 |
Ligands and binding sites
- GTP · Guanosine-5'-triphosphate · ligand · 2 copies · chains A, B, C, D
- GDP · Guanosine-5'-diphosphate · ligand · 2 copies · chains B, D
- POU · Peloruside A · ligand · 2 copies · chains B, D
- EP · Epothilone A · ligand · 2 copies · chains B, D
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 3 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1168 | 0.82 | 0.83 | 115 | empty |
| 2 | 645 | 0.82 | 0.87 | 92 | GDP, MG |
| 3 | 505 | 0.81 | 0.88 | 68 | empty |
| 4 | 914 | 0.80 | 0.82 | 91 | GTP, MG |
| 5 | 167 | 0.79 | 0.95 | 35 | GTP, MG |
Interfaces
9 interfaces between chains.
- A–E · 1598 Ų buried · 23 hydrogen bonds · protein-protein
- A–B · 1457 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1414 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 957 Ų buried · 16 hydrogen bonds · protein-protein
- A–F · 835 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4O4L · Tubulin-Peloruside A-Epothilone A complex · the same entry in another collection · chain C against C, TM-score 1.00
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 P81947
- Every structure of UniProt Q6B856
- Every structure of UniProt P63043
- Every structure of UniProt E1BQ43
- Elsewhere: RCSB PDB 4O4L · PDBe 4O4L · UniProt P81947 · UniProt Q6B856 · UniProt P63043 · UniProt E1BQ43
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