MolNFT v1 · #144469 · protein
Crystal structures of cyanuric acid hydrolase from moorella thermoacetica
6BUO · Cyanuric acid amidohydrolase: “Crystal structures of cyanuric acid hydrolase from moorella thermoacetica”. X-ray diffraction, 1 ligand (CA), 10 pockets (best druggability 0.82). MolNFT v1 #144469 on GenesisL1: 3D structure, binding…
- PDB
- 6BUO
- Type
- protein
- Length
- 1,448 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
- CA
- Pockets
- 10 · best druggability 0.82
Structure
x-ray diffraction · 3 distinct chains · 34% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyanuric acid amidohydrolase (EC 3.5.2.15) | protein | 362 | 34% helix, 27% strand | Q2RGM7 |
| B, C | Cyanuric acid amidohydrolase (EC 3.5.2.15) | protein | 363 | 34% helix, 27% strand | Q2RGM7 |
| D | Cyanuric acid amidohydrolase (EC 3.5.2.15) | protein | 360 | 34% helix, 27% strand | Q2RGM7 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
- PDO · 1,3-propandiol · additive · 24 copies · chains A, B, D, C
- MLI · Malonate ion · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 797 | 0.82 | 0.85 | 80 | PDO |
| 2 | 826 | 0.82 | 0.85 | 84 | PDO |
| 3 | 65 | 0.69 | 0.96 | 20 | empty |
| 4 | 61 | 0.68 | 0.96 | 20 | empty |
| 5 | 380 | 0.62 | 0.78 | 50 | empty |
Interfaces
6 interfaces between chains.
- B–D · 1464 Ų buried · 20 hydrogen bonds · protein-protein
- A–C · 1462 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 1036 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 980 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 662 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 6BUO · Crystal structures of cyanuric acid hydrolase from Moorella thermoacetica · the same entry in another collection · chain B against B, TM-score 1.00
- Q2RGM7 · AlphaFold monomer V2.0 prediction for cyanuric acid amidohydrolase (Q2RGM7) · a predicted model of the same protein · 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 Q2RGM7
- Elsewhere: RCSB PDB 6BUO · PDBe 6BUO · UniProt Q2RGM7
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