Research workbench
Crystal structure of human PANK1 alpha: the catalytic core domain in complex with accoa
Analyse Crystal structure of human PANK1 alpha: the catalytic core domain in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2I7N
- Type
- protein
- Length
- 658 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pantothenate kinase 1
- EC
- 2.7.1.33
- UniProt
- Q8TE04
- Ligands
- ACO
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate kinase 1 (EC 2.7.1.33) | protein | 325 | 39% helix, 26% strand | Q8TE04 |
| B | Pantothenate kinase 1 (EC 2.7.1.33) | protein | 333 | 40% helix, 26% strand | Q8TE04 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1075 | 0.78 | 0.79 | 101 | ACO |
| 2 | 1065 | 0.77 | 0.79 | 102 | ACO |
| 3 | 257 | 0.65 | 0.82 | 27 | empty |
| 4 | 368 | 0.65 | 0.79 | 37 | empty |
Interfaces
1 interface between chains.
- A–B · 1884 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 2I7N · Crystal structure of human PANK1 alpha: the catalytic core domain in complex with AcCoA · the same entry in another collection · chain A against A, TM-score 1.00
- Q8TE04 · AlphaFold monomer V2.0 prediction for pantothenate kinase 1 (Q8TE04) · a predicted model of the same protein · chain A against A, TM-score 0.88
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 Q8TE04
- Elsewhere: RCSB PDB 2I7N · PDBe 2I7N · UniProt Q8TE04
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