Research workbench
Crystal structure of mycobacterium tuberculosis pank in complex with a triazole inhibitory compound (1C) and phosphate
Analyse Crystal structure of mycobacterium tuberculosis pank in complex with a triazole… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4BFU
- Type
- protein
- Length
- 612 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate kinase
- EC
- 2.7.1.33
- UniProt
- P63810
- Ligands
- ZVU, PO4
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pantothenate kinase (EC 2.7.1.33) | protein | 306 | 45% helix, 17% strand | P63810 |
Ligands and binding sites
- ZVU · N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 515 | 0.86 | 0.92 | 50 | empty |
| 2 | 575 | 0.76 | 0.82 | 50 | PO4, ZVU |
| 3 | 529 | 0.74 | 0.82 | 49 | PO4, ZVU |
| 4 | 53 | 0.61 | 0.93 | 15 | empty |
| 5 | 130 | 0.53 | 0.81 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 2276 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 4BFU · Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole… · 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 P63810
- Elsewhere: RCSB PDB 4BFU · PDBe 4BFU · UniProt P63810
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