Research workbench
Crystal structure of cyanuic acid hydrolase from a. caulinodans
Analyse Crystal structure of cyanuic acid hydrolase from a. caulinodans in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4NQ3
- Type
- protein
- Length
- 698 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyanuric acid amidohydrolase
- UniProt
- A8IKD2
- Ligands
- BR8, MG, SO4
- Pockets
- 4 · best druggability 0.52
Structure
x-ray diffraction · 2 distinct chains · 33% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyanuric acid amidohydrolase | protein | 351 | 32% helix, 27% strand | A8IKD2 |
| B | Cyanuric acid amidohydrolase | protein | 347 | 34% helix, 27% strand | A8IKD2 |
Ligands and binding sites
- BR8 · Barbituric acid · ligand · 3 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- SO4 · Sulfate ion · ion · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 122 | 0.52 | 0.81 | 30 | BR8 |
| 2 | 100 | 0.45 | 0.79 | 18 | empty |
| 3 | 102 | 0.44 | 0.78 | 21 | empty |
| 4 | 83 | 0.42 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1476 Ų buried · 22 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 27 modified (engineered).
Compared structures
- 4NQ3 · Crystal structure of cyanuic acid hydrolase from A. caulinodans · the same entry in another collection · chain A against A, TM-score 1.00
- A8IKD2 · AlphaFold monomer V2.0 prediction for cyanuric acid amidohydrolase (A8IKD2) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 A8IKD2
- Elsewhere: RCSB PDB 4NQ3 · PDBe 4NQ3 · UniProt A8IKD2
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