MolNFT v1 · #144471 · protein
Crystal structures of cyanuric acid hydrolase from moorella thermoacetica complexed with barbituric acid
6BUQ · Cyanuric acid amidohydrolase: “Crystal structures of cyanuric acid hydrolase from moorella thermoacetica complexed with barbituric acid”. X-ray diffraction, 4 ligands (BR8, CA, NA), 12 pockets (best druggability 0.83). MolNFT v1…
- PDB
- 6BUQ
- Type
- protein
- Length
- 1,447 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyanuric acid amidohydrolase
- EC
- 3.5.2.15
- UniProt
- Q2RGM7
- Ligands
- BR8, CA, NA, CL
- Pockets
- 12 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 35% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Cyanuric acid amidohydrolase (EC 3.5.2.15) | protein | 362 | 35% helix, 27% strand | Q2RGM7 |
| B | Cyanuric acid amidohydrolase (EC 3.5.2.15) | protein | 363 | 35% helix, 27% strand | Q2RGM7 |
| D | Cyanuric acid amidohydrolase (EC 3.5.2.15) | protein | 360 | 34% helix, 27% strand | Q2RGM7 |
Ligands and binding sites
- BR8 · Barbituric acid · ligand · 3 copies · chains B, C, D
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- PDO · 1,3-propandiol · additive · 9 copies · chains A, B, D, C
- MLI · Malonate ion · additive · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1093 | 0.83 | 0.84 | 107 | PDO |
| 2 | 818 | 0.83 | 0.86 | 83 | PDO, PEG |
| 3 | 66 | 0.72 | 0.98 | 20 | empty |
| 4 | 68 | 0.72 | 0.98 | 20 | empty |
| 5 | 422 | 0.61 | 0.76 | 49 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1478 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1477 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 796 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 785 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 654 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 6BUQ · Crystal structures of cyanuric acid hydrolase from Moorella thermoacetica complexed with… · the same entry in another collection · chain D against D, TM-score 1.00
- Q2RGM7 · AlphaFold monomer V2.0 prediction for cyanuric acid amidohydrolase (Q2RGM7) · a predicted model of the same protein · chain D 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 Q2RGM7
- Elsewhere: RCSB PDB 6BUQ · PDBe 6BUQ · UniProt Q2RGM7
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