Research workbench
Tubulin-noscapine-analogue-14E complex
Analyse Tubulin-noscapine-analogue-14E complex in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7AU5
- Type
- protein
- Length
- 2,199 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, RYK, ACP, MG, CA
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 6 distinct chains · 47% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tubulin alpha-1B chain | protein | 438 | 46% helix, 19% strand | P81947 |
| B | Tubulin beta-2B chain | protein | 423 | 49% helix, 19% strand | Q6B856 |
| C | Tubulin alpha-1B chain | protein | 440 | 48% helix, 17% strand | P81947 |
| D | Tubulin beta-2B chain | protein | 426 | 49% helix, 19% strand | Q6B856 |
| E | Stathmin-4 | protein | 124 | 77% helix, 13% strand | P63043 |
| F | Tubulin-tyrosine ligase | protein | 348 | 33% 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
- RYK · (5~{R})-5-[(1~{S})-4,5-dimethoxy-1,3-dihydro-2-benzofuran-1-yl]-~{N}-ethyl-4-methoxy-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide · ligand · chains A, B
- 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
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A, B
- GOL · Glycerol · additive · chains B
- IMD · Imidazole · additive · chains 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, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 993 | 0.83 | 0.85 | 97 | GTP, MG, RYK |
| 2 | 638 | 0.81 | 0.86 | 89 | GDP, MG |
| 3 | 1021 | 0.80 | 0.81 | 112 | GTP, MG |
| 4 | 1045 | 0.79 | 0.81 | 99 | ACP, MG |
| 5 | 157 | 0.76 | 0.93 | 31 | empty |
Interfaces
9 interfaces between chains.
- A–E · 1610 Ų buried · 21 hydrogen bonds · protein-protein
- C–D · 1453 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1257 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 912 Ų buried · 14 hydrogen bonds · protein-protein
- C–E · 823 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 7AU5 · Tubulin-noscapine-analogue-14e 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 7AU5 · PDBe 7AU5 · UniProt P81947 · UniProt Q6B856 · UniProt P63043 · UniProt E1BQ43
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