MolNFT v1 · #158448 · protein
Crystal structure of mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 5
6NU6 · ATP-dependent dethiobiotin synthetase biod: “Crystal structure of mycobacterium tuberculosis dethiobiotin synthetase in complex with fragment analogue 5”. X-ray diffraction, 3 ligands (L1V, L1Y, SO4), 7 pockets (best druggability…
- PDB
- 6NU6
- Type
- protein
- Length
- 908 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ATP-dependent dethiobiotin synthetase biod
- EC
- 6.3.3.3
- UniProt
- P9WPQ5
- Ligands
- L1V, L1Y, SO4
- Pockets
- 7 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ATP-dependent dethiobiotin synthetase biod (EC 6.3.3.3) | protein | 227 | 43% helix, 24% strand | P9WPQ5 |
| B | ATP-dependent dethiobiotin synthetase biod (EC 6.3.3.3) | protein | 226 | 43% helix, 25% strand | P9WPQ5 |
| C | ATP-dependent dethiobiotin synthetase biod (EC 6.3.3.3) | protein | 228 | 42% helix, 22% strand | P9WPQ5 |
| D | ATP-dependent dethiobiotin synthetase biod (EC 6.3.3.3) | protein | 227 | 43% helix, 24% strand | P9WPQ5 |
Ligands and binding sites
- L1V · 4-[(1R,2S)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid · ligand · 4 copies · chains A, B, C, D
- L1Y · 4-[(1S,2R)-2-(carboxymethyl)cyclopentane-1-carbonyl]benzoic acid · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 900 | 0.77 | 0.80 | 93 | L1V, L1Y, SO4 |
| 2 | 397 | 0.70 | 0.82 | 64 | L1V, L1Y, SO4 |
| 3 | 270 | 0.66 | 0.83 | 45 | L1V, L1Y, SO4 |
| 4 | 302 | 0.65 | 0.81 | 52 | L1V, L1Y, SO4 |
| 5 | 119 | 0.39 | 0.75 | 20 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1178 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1163 Ų buried · 15 hydrogen bonds · protein-protein
- A–C · 267 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 133 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 19 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6NU6 · Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with… · the same entry in another collection · chain D against D, TM-score 1.00
- P9WPQ5 · AlphaFold monomer V2.0 prediction for dethiobiotin synthetase biod (P9WPQ5) · a predicted model of the same protein · chain B 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 P9WPQ5
- Elsewhere: RCSB PDB 6NU6 · PDBe 6NU6 · UniProt P9WPQ5
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