MolNFT v1 · #160223 · protein
PANK3 complex structure with compound pz-3022
6PE6 · Pantothenate kinase 3: “PANK3 complex structure with compound pz-3022”. X-ray diffraction, 3 ligands (ODG, ANP, MG), 5 pockets (best druggability 0.69). MolNFT v1 #160223 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6PE6
- Type
- protein
- Length
- 352 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate kinase 3
- EC
- 2.7.1.33
- UniProt
- Q9H999
- Ligands
- ODG, ANP, MG
- Pockets
- 5 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate kinase 3 (EC 2.7.1.33) | protein | 352 | 44% helix, 27% strand | Q9H999 |
Ligands and binding sites
- ODG · 6-{4-[(4-cyclopropylphenyl)acetyl]piperazin-1-yl}pyridazine-3-carbonitrile · ligand · chains A
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 299 | 0.69 | 0.83 | 31 | empty |
| 2 | 264 | 0.65 | 0.82 | 43 | ANP, MG |
| 3 | 250 | 0.54 | 0.76 | 32 | empty |
| 4 | 105 | 0.46 | 0.79 | 15 | empty |
| 5 | 85 | 0.43 | 0.80 | 18 | empty |
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 Q9H999
- Elsewhere: RCSB PDB 6PE6 · PDBe 6PE6 · UniProt Q9H999
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