MolNFT v1 · #107581 · protein
Galactitol-1-phosphate 5-dehydrogenase from E. COLI with tris within the active site.
4UEK: “Galactitol-1-phosphate 5-dehydrogenase from E. COLI with tris within the active site.”. X-ray diffraction, 1 ligand (ZN), 9 pockets (best druggability 0.78). MolNFT v1 #107581 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4UEK
- Type
- protein
- Length
- 692 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Galactitol-1-phosphate 5-dehydrogenase
- EC
- 1.1.1.251
- UniProt
- P0A9S3
- Ligands
- ZN
- Pockets
- 9 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Galactitol-1-phosphate 5-dehydrogenase (EC 1.1.1.251) | protein | 346 | 32% helix, 26% strand | P0A9S3 |
Ligands and binding sites
- ZN · Zinc ion · metal · 5 copies · chains A, B
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 717 | 0.78 | 0.82 | 70 | ZN, TRS |
| 2 | 91 | 0.78 | 0.97 | 19 | empty |
| 3 | 749 | 0.76 | 0.81 | 69 | ZN, TRS |
| 4 | 245 | 0.49 | 0.74 | 52 | empty |
| 5 | 170 | 0.46 | 0.76 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1826 Ų buried · 33 hydrogen bonds · protein-protein
Compared structures
- 4UEK · Galactitol-1-phosphate 5-dehydrogenase from E. coli with Tris within the active site. · the same entry in another collection · chain A against A, TM-score 1.00
- P0A9S3 · AlphaFold monomer V2.0 prediction for galactitol 1-phosphate 5-dehydrogenase (P0A9S3) · a predicted model of the same protein · chain B against A, TM-score 0.98
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 P0A9S3
- Elsewhere: RCSB PDB 4UEK · PDBe 4UEK · UniProt P0A9S3
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