MolNFT v1 · #103181 · protein
Crystal structure of M. tuberculosis DPRE1 in complex with the non- covalent inhibitor QN129
4P8T · Probable decaprenylphosphoryl-beta-D-ribose oxidase: “Crystal structure of M. tuberculosis DPRE1 in complex with the non- covalent inhibitor QN129”. X-ray diffraction, 3 ligands (FAD, R26, 2J3), 3 pockets (best druggability 0.85).…
- PDB
- 4P8T
- Type
- protein
- Length
- 875 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable decaprenylphosphoryl-beta-D-ribose oxidase
- EC
- 1.-.-.-
- UniProt
- P72056
- Ligands
- FAD, R26, 2J3
- Pockets
- 3 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable decaprenylphosphoryl-beta-D-ribose oxidase (EC 1.-.-.-) | protein | 456 | 30% helix, 24% strand | P72056 |
| B | Probable decaprenylphosphoryl-beta-D-ribose oxidase (EC 1.-.-.-) | protein | 419 | 30% helix, 26% strand | P72056 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- R26 · 3-[(4-cyanobenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid · ligand · 2 copies · chains A, B
- 2J3 · (2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol · ligand · chains A
- IMD · Imidazole · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 957 | 0.85 | 0.86 | 98 | FAD, R26, 2J3 |
| 2 | 565 | 0.78 | 0.84 | 62 | FAD, R26 |
| 3 | 740 | 0.68 | 0.76 | 60 | empty |
Interfaces
1 interface between chains.
- A–B · 474 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4P8T · Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor… · 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 P72056
- Elsewhere: RCSB PDB 4P8T · PDBe 4P8T · UniProt P72056
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