MolNFT v1 · #154839 · protein
Crystal structure of T2R-ttl-KXO1 complex
6KNZ · Tubulin alpha-1B chain: “Crystal structure of T2R-ttl-KXO1 complex”. X-ray diffraction, 6 ligands (GTP, DN0, GDP), 20 pockets (best druggability 0.87). MolNFT v1 #154839 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6KNZ
- Type
- protein
- Length
- 2,200 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, DN0, GDP, ACP, CA, MG
- Pockets
- 20 · best druggability 0.87
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, 19% strand | P81947 |
| B | Tubulin beta-2B chain | protein | 425 | 50% helix, 20% strand | Q6B856 |
| C | Tubulin alpha-1B chain | protein | 440 | 47% helix, 17% strand | P81947 |
| D | Tubulin beta-2B chain | protein | 425 | 48% helix, 20% strand | Q6B856 |
| E | Stathmin-4 | protein | 123 | 76% helix, 13% strand | P63043 |
| F | Tubulin tyrosine ligase | protein | 349 | 32% helix, 21% strand | E1BQ43 |
Ligands and binding sites
- GTP · Guanosine-5'-triphosphate · ligand · 3 copies · chains A, B, C, D
- DN0 · 2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide · ligand · 2 copies · chains A, B, C, D
- GDP · Guanosine-5'-diphosphate · ligand · chains B
- ACP · Phosphomethylphosphonic acid adenylate ester · ligand · chains F
- CA · Calcium ion · metal · 6 copies · chains A, B, C, D, E
- MG · Magnesium ion · metal · 5 copies · chains A, B, C, D, F
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 2 copies · 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, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 720 | 0.87 | 0.90 | 89 | GTP, MG, DN0 |
| 2 | 1097 | 0.84 | 0.85 | 127 | GTP, MG, DN0 |
| 3 | 802 | 0.81 | 0.84 | 93 | GDP, MG |
| 4 | 1067 | 0.80 | 0.81 | 104 | MG, ACP |
| 5 | 169 | 0.79 | 0.95 | 28 | empty |
Interfaces
9 interfaces between chains.
- A–E · 1634 Ų buried · 23 hydrogen bonds · protein-protein
- C–D · 1428 Ų buried · 18 hydrogen bonds · protein-protein
- A–B · 1391 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 902 Ų buried · 14 hydrogen bonds · protein-protein
- C–E · 778 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6KNZ · Crystal structure of T2R-TTL-KXO1 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 6KNZ · PDBe 6KNZ · UniProt P81947 · UniProt Q6B856 · UniProt P63043 · UniProt E1BQ43
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