MolNFT v1 · #158523 · protein
Crystal structure of mycobacterium tuberculosis dethiobiotin synthetase in complex with glutamic acid linked compound 10
6NWN · ATP-dependent dethiobiotin synthetase biod: “Crystal structure of mycobacterium tuberculosis dethiobiotin synthetase in complex with glutamic acid linked…”. X-ray diffraction, 1 ligand (L6M), 6 pockets (best druggability 0.79).…
- PDB
- 6NWN
- 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
- L6M
- Pockets
- 6 · best druggability 0.79
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, 25% strand | P9WPQ5 |
| B | ATP-dependent dethiobiotin synthetase biod (EC 6.3.3.3) | protein | 226 | 44% helix, 23% strand | P9WPQ5 |
| C | ATP-dependent dethiobiotin synthetase biod (EC 6.3.3.3) | protein | 228 | 42% helix, 24% strand | P9WPQ5 |
| D | ATP-dependent dethiobiotin synthetase biod (EC 6.3.3.3) | protein | 227 | 43% helix, 22% strand | P9WPQ5 |
Ligands and binding sites
- L6M · 5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine · ligand · 2 copies · chains A, B, C, D
- CIT · Citric acid · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1078 | 0.79 | 0.80 | 105 | CIT |
| 2 | 241 | 0.65 | 0.83 | 44 | CIT |
| 3 | 277 | 0.64 | 0.81 | 42 | CIT, L6M |
| 4 | 300 | 0.62 | 0.80 | 55 | CIT, L6M |
| 5 | 105 | 0.39 | 0.76 | 20 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1154 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 1098 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 295 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 111 Ų buried · 2 hydrogen bonds · protein-protein
- A–D · 23 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6NWN · 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 6NWN · PDBe 6NWN · UniProt P9WPQ5
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