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Crystal structure of a 4-oxalocrotonate tautomerase homologue (TTHB242)
Analyse Crystal structure of a 4-oxalocrotonate tautomerase homologue (TTHB242) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ABF
- Type
- protein
- Length
- 376 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-oxalocrotonate tautomerase
- EC
- 5.3.2.2
- UniProt
- Q53WI4
- Ligands
- SO4
- Pockets
- 5 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 45% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-oxalocrotonate tautomerase (EC 5.3.2.2) | protein | 64 | 44% helix, 33% strand | Q53WI4 |
| B, C, F | 4-oxalocrotonate tautomerase (EC 5.3.2.2) | protein | 63 | 43% helix, 33% strand | Q53WI4 |
| D | 4-oxalocrotonate tautomerase (EC 5.3.2.2) | protein | 62 | 47% helix, 34% strand | Q53WI4 |
| E | 4-oxalocrotonate tautomerase (EC 5.3.2.2) | protein | 61 | 46% helix, 34% strand | Q53WI4 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 151 | 0.80 | 0.96 | 24 | SO4 |
| 2 | 105 | 0.77 | 0.96 | 16 | SO4 |
| 3 | 103 | 0.76 | 0.96 | 14 | SO4 |
| 4 | 173 | 0.59 | 0.82 | 20 | empty |
| 5 | 179 | 0.54 | 0.80 | 20 | empty |
Interfaces
12 interfaces between chains.
- E–F · 997 Ų buried · 10 hydrogen bonds · protein-protein
- C–D · 993 Ų buried · 10 hydrogen bonds · protein-protein
- A–B · 975 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 654 Ų buried · 10 hydrogen bonds · protein-protein
- A–E · 634 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3ABF · Crystal Structure of a 4-Oxalocrotonate Tautomerase Homologue (TTHB242) · the same entry in another collection · chain E against E, 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 Q53WI4
- Elsewhere: RCSB PDB 3ABF · PDBe 3ABF · UniProt Q53WI4
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