MolNFT v1 · #169220 · protein
PANK3 complex structure with compound pz-2890
6X4K · Pantothenate kinase 3: “PANK3 complex structure with compound pz-2890”. X-ray diffraction, 4 ligands (UOP, ANP, MG), 5 pockets (best druggability 0.67). MolNFT v1 #169220 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6X4K
- Type
- protein
- Length
- 353 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
- UOP, ANP, MG, CL
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate kinase 3 (EC 2.7.1.33) | protein | 353 | 43% helix, 26% strand | Q9H999 |
Ligands and binding sites
- UOP · 4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3, 4-dihydropyrazine-1(2H)-carboxamide · ligand · chains A
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · chains A
- MG · Magnesium ion · metal · chains A
- CL · Chloride ion · ion · chains A
- EDO · 1,2-ethanediol · additive · 2 copies · 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 | 306 | 0.67 | 0.81 | 33 | empty |
| 2 | 277 | 0.65 | 0.82 | 39 | ANP, MG, EDO |
| 3 | 214 | 0.51 | 0.76 | 28 | empty |
| 4 | 93 | 0.47 | 0.81 | 13 | empty |
| 5 | 91 | 0.43 | 0.79 | 19 | 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 6X4K · PDBe 6X4K · UniProt Q9H999
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