MolNFT v1 · #86749 · protein
Crystal structure of mycobacterium tuberculosis pank in complex with a triazole inhibitory compound (1E) and phosphate
4BFW · Pantothenate kinase: “Crystal structure of mycobacterium tuberculosis pank in complex with a triazole inhibitory compound (1E) and…”. X-ray diffraction, 2 ligands (ZVW, PO4), 5 pockets (best druggability 0.86). MolNFT v1 #86749 on…
- PDB
- 4BFW
- 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
- ZVW, PO4
- Pockets
- 5 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pantothenate kinase (EC 2.7.1.33) | protein | 306 | 46% helix, 19% strand | P63810 |
Ligands and binding sites
- ZVW · N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-[(4-fluorophenyl)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
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 560 | 0.86 | 0.92 | 46 | empty |
| 2 | 708 | 0.77 | 0.82 | 60 | PO4, ZVW |
| 3 | 681 | 0.76 | 0.81 | 60 | PO4, ZVW |
| 4 | 124 | 0.54 | 0.82 | 24 | empty |
| 5 | 99 | 0.50 | 0.82 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 2244 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 4BFW · Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole… · the same entry in another collection · chain B against B, 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 4BFW · PDBe 4BFW · UniProt P63810
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