MolNFT v1 · #57671 · protein
Pantothenate kinase from mycobacterium tuberculosis (mtpank) in complex with GDP and phosphopantothenate
3AEZ: “Pantothenate kinase from mycobacterium tuberculosis (mtpank) in complex with GDP and phosphopantothenate”. X-ray diffraction, 3 ligands (GDP, PAZ, NA), 4 pockets (best druggability 0.77). MolNFT v1 #57671 on GenesisL1: 3D structure…
- PDB
- 3AEZ
- Type
- protein
- Length
- 307 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate kinase
- EC
- 2.7.1.33
- UniProt
- P63810
- Ligands
- GDP, PAZ, NA
- Pockets
- 4 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate kinase (EC 2.7.1.33) | protein | 307 | 45% helix, 19% strand | P63810 |
Ligands and binding sites
- GDP · Guanosine-5'-diphosphate · ligand · chains A
- PAZ · N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy) butanoyl]-beta-alanine · ligand · chains A
- NA · Sodium ion · metal · chains A
- GOL · Glycerol · additive · 13 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 632 | 0.77 | 0.83 | 52 | GDP, PAZ, GOL, NA |
| 2 | 63 | 0.63 | 0.92 | 16 | GOL |
| 3 | 76 | 0.35 | 0.76 | 16 | empty |
| 4 | 74 | 0.30 | 0.74 | 16 | GOL |
Compared structures
- 3AEZ · Pantothenate kinase from Mycobacterium tuberculosis (MtPanK) in complex with GDP and… · 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 3AEZ · PDBe 3AEZ · UniProt P63810
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