MolNFT v1 · #139642 · protein
Mycobacterium tuberculosis pantothenate kinase mutant F247A/F254A
5XLW: “Mycobacterium tuberculosis pantothenate kinase mutant F247A/F254A”. X-ray diffraction, 1 ligand (SO4), 7 pockets (best druggability 0.87). MolNFT v1 #139642 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5XLW
- Type
- protein
- Length
- 593 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 0.87
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Pantothenate kinase (EC 2.7.1.33) | protein | 287 | 47% helix, 18% strand | P9WPA7 |
| A | Pantothenate kinase (EC 2.7.1.33) | protein | 306 | 48% helix, 19% strand | P9WPA7 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 4 copies · chains B, A
- EDO · 1,2-ethanediol · additive · 20 copies · chains B, A
- 1PE · Pentaethylene glycol · additive · chains B
- PEG · Di(hydroxyethyl)ether · additive · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 818 | 0.87 | 0.90 | 78 | EDO |
| 2 | 695 | 0.76 | 0.81 | 59 | PEG, EDO, SO4 |
| 3 | 426 | 0.65 | 0.78 | 40 | EDO, 1PE, SO4 |
| 4 | 78 | 0.51 | 0.84 | 18 | EDO |
| 5 | 93 | 0.48 | 0.81 | 18 | EDO |
Interfaces
1 interface between chains.
- B–A · 2161 Ų buried · 10 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 5XLW · PDBe 5XLW · UniProt P9WPA7
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