MolNFT v1 · #177893 · protein
Crystal structure of T2R-ttl-1129A2 complex
7EXC · Tubulin alpha-1B chain: “Crystal structure of T2R-ttl-1129A2 complex”. X-ray diffraction, 6 ligands (GTP, JEL, GDP), 20 pockets (best druggability 0.85). MolNFT v1 #177893 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7EXC
- Type
- protein
- Length
- 2,184 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tubulin alpha-1B chain; Tubulin beta chain; Stathmin-4; Tubulin tyrosine ligase
- UniProt
- Q2XVP4, P02554, P63043, E1BQ43
- Ligands
- GTP, JEL, GDP, ACP, MG, CA
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 6 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tubulin alpha-1B chain | protein | 437 | 46% helix, 19% strand | Q2XVP4 |
| B | Tubulin beta chain | protein | 427 | 47% helix, 19% strand | P02554 |
| C | Tubulin alpha-1B chain | protein | 440 | 47% helix, 16% strand | Q2XVP4 |
| D | Tubulin beta chain | protein | 421 | 49% helix, 19% strand | P02554 |
| E | Stathmin-4 | protein | 121 | 76% helix, 13% strand | P63043 |
| F | Tubulin tyrosine ligase | protein | 338 | 29% helix, 20% strand | E1BQ43 |
Ligands and binding sites
- GTP · Guanosine-5'-triphosphate · ligand · 3 copies · chains A, B, C, D
- JEL · N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine · ligand · 2 copies · chains B, D
- GDP · Guanosine-5'-diphosphate · ligand · chains B
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains F
- MG · Magnesium ion · metal · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 2 copies · chains A, C
- GOL · Glycerol · additive · chains A
- 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, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1149 | 0.85 | 0.86 | 136 | GTP, MG, JEL |
| 2 | 1152 | 0.82 | 0.83 | 121 | GDP |
| 3 | 179 | 0.81 | 0.96 | 36 | GTP, MG |
| 4 | 597 | 0.79 | 0.85 | 76 | JEL |
| 5 | 148 | 0.76 | 0.94 | 32 | empty |
Interfaces
9 interfaces between chains.
- A–E · 1639 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 1480 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1379 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 914 Ų buried · 17 hydrogen bonds · protein-protein
- A–F · 859 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 7EXC · Crystal structure of T2R-TTL-1129A2 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 Q2XVP4
- Every structure of UniProt P02554
- Every structure of UniProt P63043
- Every structure of UniProt E1BQ43
- Elsewhere: RCSB PDB 7EXC · PDBe 7EXC · UniProt Q2XVP4 · UniProt P02554 · UniProt P63043 · UniProt E1BQ43
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