MolNFT v1 · #110354 · protein
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in place of the ribose
4XU3 · Bifunctional LIGASE/REPRESSOR bira: “Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 90 that has an acyclic ether in…”. X-ray diffraction, 2 ligands (44R, CL), 7 pockets (best druggability 0.63). MolNFT…
- 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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