MolNFT v1 · #94717 · protein
Crystal structure of tubulin-stathmin-ttl-epothilone a complex
4I50 · Tubulin alpha-1B chain: “Crystal structure of tubulin-stathmin-ttl-epothilone a complex”. X-ray diffraction, 7 ligands (GTP, GDP, EP), 20 pockets (best druggability 0.82). MolNFT v1 #94717 on GenesisL1: 3D structure, binding sites…
- PDB
- 4I50
- Type
- protein
- Length
- 2,154 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, ttl
- UniProt
- P81947, Q6B856, P63043, E1BQ43
- Ligands
- GTP, GDP, EP, ACP, MG, CA, CL
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 6 distinct chains · 47% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tubulin alpha-1B chain | protein | 436 | 47% helix, 18% strand | P81947 |
| B | Tubulin beta-2B chain | protein | 422 | 49% helix, 20% strand | Q6B856 |
| C | Tubulin alpha-1B chain | protein | 440 | 47% helix, 17% strand | P81947 |
| D | Tubulin beta-2B chain | protein | 430 | 49% helix, 19% strand | Q6B856 |
| E | Stathmin-4 | protein | 123 | 77% helix, 14% strand | P63043 |
| F | Tubulin tyrosine ligase, ttl | protein | 303 | 32% helix, 23% 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
- EP · Epothilone A · ligand · chains D
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains F
- MG · Magnesium ion · metal · 6 copies · chains A, B, C, D, F
- CA · Calcium ion · metal · 6 copies · chains A, E, B, C
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A, B, E, D
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 681 | 0.82 | 0.87 | 86 | GDP, MG, CA |
| 2 | 1125 | 0.80 | 0.82 | 113 | GTP, MG |
| 3 | 244 | 0.80 | 0.92 | 44 | empty |
| 4 | 492 | 0.78 | 0.86 | 58 | GTP, MG |
| 5 | 378 | 0.73 | 0.84 | 37 | empty |
Interfaces
9 interfaces between chains.
- A–E · 1706 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 1407 Ų buried · 14 hydrogen bonds · protein-protein
- C–D · 1402 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 884 Ų buried · 13 hydrogen bonds · protein-protein
- C–E · 837 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4I50 · Crystal structure of tubulin-stathmin-TTL-Epothilone A complex · the same entry in another collection · chain A against A, 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 4I50 · PDBe 4I50 · UniProt P81947 · UniProt Q6B856 · UniProt P63043 · UniProt E1BQ43
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