Research workbench
Crystal structure of H28A mutant of CG10062 with a covalent intermediate of the hydration of acetylenecarboxylic acid
Analyse Crystal structure of H28A mutant of CG10062 with a covalent intermediate of the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7MS1
- Type
- protein
- Length
- 286 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-oxalocrotonate tautomerase
- UniProt
- A0A0S2T163
- Ligands
- 3OH
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 4-oxalocrotonate tautomerase | protein | 143 | 42% helix, 25% strand | A0A0S2T163 |
Ligands and binding sites
- 3OH · 3-hydroxy-propanoic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 133 | 0.69 | 0.89 | 24 | 3OH |
| 2 | 100 | 0.67 | 0.91 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 149 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7MS1 · Crystal structure of H28A mutant of Cg10062 with a covalent intermediate of the hydration… · the same entry in another collection · chain A 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 A0A0S2T163
- Elsewhere: RCSB PDB 7MS1 · PDBe 7MS1 · UniProt A0A0S2T163
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