MolNFT v1 · #141513 · protein
Crystal structure of mycobacterium tuberculosis thiazole synthase (thig) complexed with dxp
5Z9Y: “Crystal structure of mycobacterium tuberculosis thiazole synthase (thig) complexed with dxp”. X-ray diffraction, 1 ligand (DXP), 4 pockets (best druggability 0.68). MolNFT v1 #141513 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5Z9Y
- Type
- protein
- Length
- 466 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thiazole synthase
- EC
- 2.8.1.10
- UniProt
- P9WG73
- Ligands
- DXP
- Pockets
- 4 · best druggability 0.68
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thiazole synthase (EC 2.8.1.10) | protein | 232 | 43% helix, 18% strand | P9WG73 |
| B | Thiazole synthase (EC 2.8.1.10) | protein | 234 | 43% helix, 19% strand | P9WG73 |
Ligands and binding sites
- DXP · 1-deoxy-D-xylulose-5-phosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 68 | 0.68 | 0.95 | 21 | empty |
| 2 | 177 | 0.56 | 0.80 | 29 | empty |
| 3 | 151 | 0.55 | 0.81 | 25 | DXP |
| 4 | 128 | 0.53 | 0.82 | 29 | DXP |
Interfaces
1 interface between chains.
- A–B · 790 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 5Z9Y · Crystal structure of Mycobacterium tuberculosis thiazole synthase (ThiG) complexed with… · the same entry in another collection · chain A against A, TM-score 1.00
- P9WG73 · AlphaFold monomer V2.0 prediction for thiazole synthase (P9WG73) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P9WG73
- Elsewhere: RCSB PDB 5Z9Y · PDBe 5Z9Y · UniProt P9WG73
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