MolNFT v1 · #78887 · protein
Monoclinic crystal structure of human pantothenate kinase 1 alpha
3SMP: “Monoclinic crystal structure of human pantothenate kinase 1 alpha”. X-ray diffraction, 4 ligands (ACO, ARS, UNX), 7 pockets (best druggability 0.80). MolNFT v1 #78887 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3SMP
- Type
- protein
- Length
- 721 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, ARS, UNX, CL
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pantothenate kinase 1 (EC 2.7.1.33) | protein | 358 | 44% helix, 26% strand | Q8TE04 |
| B | Pantothenate kinase 1 (EC 2.7.1.33) | protein | 363 | 43% helix, 26% strand | Q8TE04 |
Ligands and binding sites
- ACO · Acetyl coenzyme *A · ligand · 2 copies · chains A, B
- ARS · Arsenic · metal · 6 copies · chains A, B
- UNX · Unknown atom or ion · ion · 6 copies · chains A, B
- CL · Chloride ion · ion · 5 copies · chains A, B
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 | 185 | 0.80 | 0.94 | 30 | UNX |
| 2 | 185 | 0.79 | 0.93 | 26 | UNX |
| 3 | 942 | 0.79 | 0.81 | 87 | ACO, CL |
| 4 | 939 | 0.76 | 0.79 | 96 | ACO, CL |
| 5 | 123 | 0.41 | 0.75 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 2025 Ų buried · 25 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 Q8TE04
- Elsewhere: RCSB PDB 3SMP · PDBe 3SMP · UniProt Q8TE04
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.