MolNFT v1 · #115082 · protein
Crystal structure of T2R-ttl-plinabulin complex
5C8Y · Tubulin alpha: “Crystal structure of T2R-ttl-plinabulin complex”. X-ray diffraction, 6 ligands (GTP, GDP, PN6), 20 pockets (best druggability 0.84). MolNFT v1 #115082 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5C8Y
- Type
- protein
- Length
- 2,180 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tubulin alpha; Tubulin beta; Stathmin-4; Uncharacterized protein
- UniProt
- P63043, E1BQ43
- Ligands
- GTP, GDP, PN6, ACP, MG, CA
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 6 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tubulin alpha | protein | 437 | 46% helix, 19% strand | — |
| B | Tubulin beta | protein | 427 | 47% helix, 19% strand | — |
| C | Tubulin alpha | protein | 440 | 45% helix, 16% strand | — |
| D | Tubulin beta | protein | 421 | 49% helix, 18% strand | — |
| E | Stathmin-4 | protein | 121 | 76% helix, 13% strand | P63043 |
| F | Uncharacterized protein | protein | 334 | 31% helix, 22% 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
- PN6 · (3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione · ligand · 2 copies · chains A, B, C, D
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains F
- MG · Magnesium ion · metal · 3 copies · chains A, B, C, D
- CA · Calcium ion · metal · 2 copies · chains A, C
- 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, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 929 | 0.84 | 0.85 | 105 | GTP, MG, PN6 |
| 2 | 530 | 0.83 | 0.89 | 68 | GTP, MG |
| 3 | 593 | 0.81 | 0.87 | 85 | GDP, MG |
| 4 | 187 | 0.80 | 0.94 | 36 | PN6 |
| 5 | 159 | 0.77 | 0.94 | 31 | empty |
Interfaces
9 interfaces between chains.
- A–E · 1571 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 1484 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 1461 Ų buried · 23 hydrogen bonds · protein-protein
- B–C · 896 Ų buried · 12 hydrogen bonds · protein-protein
- A–F · 821 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 5C8Y · Crystal structure of T2R-TTL-Plinabulin 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 P63043
- Every structure of UniProt E1BQ43
- Elsewhere: RCSB PDB 5C8Y · PDBe 5C8Y · UniProt P63043 · UniProt E1BQ43
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