MolNFT v1 · #139641 · protein
Mycobacterium tuberculosis pantothenate kinase mutant F254A
5XLV: “Mycobacterium tuberculosis pantothenate kinase mutant F254A”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.86). MolNFT v1 #139641 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5XLV
- Type
- protein
- Length
- 594 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate kinase
- EC
- 2.7.1.33
- UniProt
- P9WPA7
- Ligands
- SO4
- Pockets
- 7 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate kinase (EC 2.7.1.33) | protein | 306 | 47% helix, 17% strand | P9WPA7 |
| B | Pantothenate kinase (EC 2.7.1.33) | protein | 288 | 45% helix, 18% strand | P9WPA7 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 38 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 559 | 0.86 | 0.91 | 49 | EDO |
| 2 | 729 | 0.79 | 0.83 | 63 | SO4, PG4, EDO, GOL |
| 3 | 547 | 0.73 | 0.81 | 52 | SO4, PG4, EDO |
| 4 | 121 | 0.51 | 0.80 | 22 | empty |
| 5 | 90 | 0.46 | 0.80 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 2289 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
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 P9WPA7
- Elsewhere: RCSB PDB 5XLV · PDBe 5XLV · UniProt P9WPA7
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