MolNFT v1 · #174965 · protein
Crystal structure of T2R-ttl-A31 complex
7CBZ · Tubulin alpha-1B chain: “Crystal structure of T2R-ttl-A31 complex”. X-ray diffraction, 5 ligands (GTP, FUO, GDP), 20 pockets (best druggability 0.87). MolNFT v1 #174965 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7CBZ
- Type
- protein
- Length
- 2,163 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, FUO, GDP, CA, MG
- Pockets
- 20 · best druggability 0.87
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 | 45% helix, 19% strand | Q2XVP4 |
| B | Tubulin beta chain | protein | 424 | 50% helix, 19% strand | P02554 |
| C | Tubulin alpha-1B chain | protein | 440 | 45% helix, 17% strand | Q2XVP4 |
| D | Tubulin beta chain | protein | 425 | 48% helix, 17% strand | P02554 |
| E | Stathmin-4 | protein | 123 | 77% helix, 14% strand | P63043 |
| F | Tubulin tyrosine ligase | protein | 313 | 34% helix, 22% strand | E1BQ43 |
Ligands and binding sites
- GTP · Guanosine-5'-triphosphate · ligand · 2 copies · chains A, B, C, D
- FUO · 2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl) ethanamide · ligand · 2 copies · chains A, B, C, D
- GDP · Guanosine-5'-diphosphate · ligand · 2 copies · chains B, D
- CA · Calcium ion · metal · 6 copies · chains A, E, B, C, D
- MG · Magnesium ion · metal · 5 copies · chains A, B, C, D, F
- 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, 17 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1089 | 0.87 | 0.89 | 121 | GTP, MG, FUO |
| 2 | 773 | 0.81 | 0.84 | 88 | MG, GDP |
| 3 | 544 | 0.79 | 0.85 | 64 | FUO |
| 4 | 187 | 0.78 | 0.94 | 34 | GTP, MG |
| 5 | 1192 | 0.74 | 0.77 | 106 | MG |
Interfaces
9 interfaces between chains.
- C–D · 1650 Ų buried · 16 hydrogen bonds · protein-protein
- A–E · 1618 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 1415 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 903 Ų buried · 13 hydrogen bonds · protein-protein
- C–E · 776 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 7CBZ · Crystal structure of T2R-TTL-A31 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 7CBZ · PDBe 7CBZ · UniProt Q2XVP4 · UniProt P02554 · UniProt P63043 · UniProt E1BQ43
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