MolNFT v1 · #149085 · protein
Crystal structure of 4-oxalocrotonate tautomerase triple mutant L8Y/M45Y/F50A
6FPS · 2-hydroxymuconate tautomerase: “Crystal structure of 4-oxalocrotonate tautomerase triple mutant L8Y/M45Y/F50A”. X-ray diffraction, 1 ligand (PO4), 20 pockets (best druggability 0.78). MolNFT v1 #149085 on GenesisL1: 3D structure…
- PDB
- 6FPS
- Type
- protein
- Length
- 1,069 residues
- Chains
- 18
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-hydroxymuconate tautomerase
- EC
- 5.3.2.6
- UniProt
- Q01468
- Ligands
- PO4
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 44% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D, H, I, K, M | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 59 | 42% helix, 32% strand | Q01468 |
| B, F, L, O, R | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 58 | 43% helix, 33% strand | Q01468 |
| E, G, J | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 60 | 42% helix, 32% strand | Q01468 |
| N, P, Q | 2-hydroxymuconate tautomerase (EC 5.3.2.6) | protein | 62 | 47% helix, 31% strand | Q01468 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 453 | 0.78 | 0.86 | 55 | empty |
| 2 | 495 | 0.76 | 0.84 | 71 | empty |
| 3 | 119 | 0.62 | 0.87 | 19 | PO4 |
| 4 | 98 | 0.62 | 0.88 | 17 | empty |
| 5 | 86 | 0.61 | 0.89 | 18 | empty |
Interfaces
48 interfaces between chains.
- G–H · 910 Ų buried · 16 hydrogen bonds · protein-protein
- Q–R · 903 Ų buried · 14 hydrogen bonds · protein-protein
- K–L · 901 Ų buried · 16 hydrogen bonds · protein-protein
- C–D · 897 Ų buried · 15 hydrogen bonds · protein-protein
- I–J · 895 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 6FPS · Crystal structure of 4-oxalocrotonate tautomerase triple mutant L8Y/M45Y/F50A · the same entry in another collection · chain K against K, 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 Q01468
- Elsewhere: RCSB PDB 6FPS · PDBe 6FPS · UniProt Q01468
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