Research workbench
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in place of the ribose
Analyse Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4XU3
- 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
- 44R, CL
- Pockets
- 7 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional LIGASE/REPRESSOR bira (EC 6.3.4.15) | protein | 263 | 31% helix, 32% strand | A0A045H8W3 |
| B | Bifunctional LIGASE/REPRESSOR bira (EC 6.3.4.15) | protein | 262 | 30% helix, 32% strand | A0A045H8W3 |
Ligands and binding sites
- 44R · N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 212 | 0.63 | 0.83 | 38 | 44R |
| 2 | 213 | 0.63 | 0.83 | 39 | 44R |
| 3 | 254 | 0.60 | 0.80 | 26 | empty |
| 4 | 130 | 0.44 | 0.77 | 22 | empty |
| 5 | 52 | 0.35 | 0.79 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 785 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4XU3 · Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has… · 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 4XU3 · PDBe 4XU3 · UniProt A0A045H8W3
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