MolNFT v1 · #110349 · protein
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with fluorine in place of 2'OH
4XTY · Bifunctional LIGASE/REPRESSOR bira: “Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with fluorine in place of…”. X-ray diffraction, 1 ligand (44L), 8 pockets (best druggability 0.63). MolNFT v1…
- PDB
- 4XTY
- Type
- protein
- Length
- 525 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional LIGASE/REPRESSOR bira
- EC
- 6.3.4.15
- UniProt
- A0A045H8W3
- Ligands
- 44L
- Pockets
- 8 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 31% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional LIGASE/REPRESSOR bira (EC 6.3.4.15) | protein | 264 | 31% helix, 33% strand | A0A045H8W3 |
| B | Bifunctional LIGASE/REPRESSOR bira (EC 6.3.4.15) | protein | 261 | 30% helix, 31% strand | A0A045H8W3 |
Ligands and binding sites
- 44L · 2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 235 | 0.63 | 0.82 | 41 | 44L |
| 2 | 260 | 0.62 | 0.81 | 44 | 44L |
| 3 | 298 | 0.61 | 0.79 | 31 | empty |
| 4 | 181 | 0.49 | 0.77 | 27 | empty |
| 5 | 54 | 0.40 | 0.81 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 788 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4XTY · Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 63 with… · 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 A0A045H8W3
- Elsewhere: RCSB PDB 4XTY · PDBe 4XTY · UniProt A0A045H8W3
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