MolNFT v1 · #148911 · protein
Tubulin-TUB075 complex
6FKJ · Tubulin alpha-1B chain: “Tubulin-TUB075 complex”. X-ray diffraction, 6 ligands (GTP, DLW, GDP), 20 pockets (best druggability 0.86). MolNFT v1 #148911 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6FKJ
- Type
- protein
- Length
- 2,197 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, DLW, GDP, ACP, MG, CA
- Pockets
- 20 · best druggability 0.86
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 | 438 | 47% helix, 18% strand | P81947 |
| B | Tubulin beta-2B chain | protein | 424 | 48% helix, 20% strand | Q6B856 |
| C | Tubulin alpha-1B chain | protein | 439 | 48% helix, 17% strand | P81947 |
| D | Tubulin beta-2B chain | protein | 425 | 48% helix, 19% strand | Q6B856 |
| E | Stathmin-4 | protein | 122 | 77% helix, 13% strand | P63043 |
| F | Tubulin tyrosine ligase | protein | 349 | 32% helix, 21% strand | E1BQ43 |
Ligands and binding sites
- GTP · Guanosine-5'-triphosphate · ligand · 2 copies · chains A, B, C, D
- DLW · (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one · ligand · 2 copies · chains A, B, C, D
- GDP · Guanosine-5'-diphosphate · ligand · 2 copies · chains B, D
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains F
- MG · Magnesium ion · metal · 5 copies · chains A, B, C, D, F
- CA · Calcium ion · metal · 5 copies · chains A, B, C, E
- GOL · Glycerol · additive · 2 copies · chains A, B
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
- PG4 · Tetraethylene glycol · additive · chains B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1161 | 0.86 | 0.87 | 141 | GTP, MG, DLW |
| 2 | 1182 | 0.82 | 0.83 | 125 | GDP, MG, GOL |
| 3 | 1084 | 0.82 | 0.83 | 130 | GTP, MG, DLW |
| 4 | 1095 | 0.79 | 0.81 | 95 | MG, ACP |
| 5 | 461 | 0.72 | 0.82 | 51 | empty |
Interfaces
9 interfaces between chains.
- A–E · 1652 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 1486 Ų buried · 20 hydrogen bonds · protein-protein
- C–D · 1476 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 892 Ų buried · 14 hydrogen bonds · protein-protein
- C–E · 835 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6FKJ · Tubulin-TUB075 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 6FKJ · PDBe 6FKJ · UniProt P81947 · UniProt Q6B856 · UniProt P63043 · UniProt E1BQ43
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