MolNFT v1 · #111540 · protein
Crystal structure of D-tagatose 3-epimerase C66S from pseudomonas cichorii in complex with L-erythrulose
4YTU: “Crystal structure of D-tagatose 3-epimerase C66S from pseudomonas cichorii in complex with L-erythrulose”. X-ray diffraction, 2 ligands (LER, MN), 13 pockets (best druggability 0.75). MolNFT v1 #111540 on GenesisL1: 3D structure…
- PDB
- 4YTU
- Type
- protein
- Length
- 1,173 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- D-tagatose 3-epimerase
- EC
- 5.3.1.-
- UniProt
- O50580
- Ligands
- LER, MN
- Pockets
- 13 · best druggability 0.75
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | D-tagatose 3-epimerase (EC 5.3.1.-) | protein | 294 | 45% helix, 15% strand | O50580 |
| B | D-tagatose 3-epimerase (EC 5.3.1.-) | protein | 290 | 44% helix, 17% strand | O50580 |
| C | D-tagatose 3-epimerase (EC 5.3.1.-) | protein | 297 | 44% helix, 14% strand | O50580 |
| D | D-tagatose 3-epimerase (EC 5.3.1.-) | protein | 292 | 44% helix, 16% strand | O50580 |
Ligands and binding sites
- LER · L-Erythrulose · ligand · 7 copies · chains A, B, C, D
- MN · Manganese (II) ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 827 | 0.75 | 0.79 | 86 | LER |
| 2 | 701 | 0.72 | 0.79 | 72 | LER |
| 3 | 171 | 0.66 | 0.86 | 29 | LER |
| 4 | 159 | 0.66 | 0.87 | 29 | LER |
| 5 | 210 | 0.56 | 0.79 | 21 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1514 Ų buried · 34 hydrogen bonds · protein-protein
- A–B · 1473 Ų buried · 33 hydrogen bonds · protein-protein
- B–C · 661 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 36 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 15 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4YTU · Crystal structure of D-tagatose 3-epimerase C66S from Pseudomonas cichorii in complex… · the same entry in another collection · chain D against D, TM-score 1.00
- O50580 · AlphaFold monomer V2.0 prediction for D-tagatose 3-epimerase (O50580) · a predicted model of the same protein · chain B against A, TM-score 1.00
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 O50580
- Elsewhere: RCSB PDB 4YTU · PDBe 4YTU · UniProt O50580
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