Research workbench
Crystal structure of 4-oxalocrotonate tautomerase inactivated by 2- oxo-3-pentynoate at 2.4 ångströms resolution
Analyse Crystal structure of 4-oxalocrotonate tautomerase inactivated by 2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1BJP
- Type
- protein
- Length
- 304 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-oxalocrotonate tautomerase
- EC
- 5.3.2.-
- UniProt
- Q01468
- Ligands
- OXP
- Pockets
- 3 · best druggability 0.50
Structure
x-ray diffraction · 3 distinct chains · 44% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, E | 4-oxalocrotonate tautomerase (EC 5.3.2.-) | protein | 62 | 47% helix, 29% strand | Q01468 |
| C | 4-oxalocrotonate tautomerase (EC 5.3.2.-) | protein | 58 | 43% helix, 31% strand | Q01468 |
| D | 4-oxalocrotonate tautomerase (EC 5.3.2.-) | protein | 60 | 42% helix, 30% strand | Q01468 |
Ligands and binding sites
- OXP · 2-oxo-3-pentenoic acid · ligand · 5 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 168 | 0.50 | 0.78 | 24 | OXP |
| 2 | 109 | 0.43 | 0.77 | 20 | OXP |
| 3 | 57 | 0.30 | 0.74 | 14 | OXP |
Interfaces
3 interfaces between chains.
- C–D · 896 Ų buried · 13 hydrogen bonds · protein-protein
- A–B · 885 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 282 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 5 covalent (covalent ligand).
Compared structures
- 1BJP · Crystal structure of 4-oxalocrotonate tautomerase inactivated by 2-oxo-3-pentynoate at… · the same entry in another collection · chain E against E, TM-score 1.00
- Q01468 · AlphaFold monomer V2.0 prediction for 2-hydroxymuconate tautomerase (Q01468) · a predicted model of the same protein · chain D against A, TM-score 0.96
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 1BJP · PDBe 1BJP · UniProt Q01468
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