MolNFT v1 · #145724 · protein
Crystal structures of cyanuric acid hydrolase from moorella thermoacetica complexed with 1,3-acetone dicarboxylic acid
6CWJ · Cyanuric acid amidohydrolase: “Crystal structures of cyanuric acid hydrolase from moorella thermoacetica complexed with 1,3-acetone…”. X-ray diffraction, 2 ligands (6JN, CA), 10 pockets (best druggability 0.83). MolNFT v1 #145724 on…
- PDB
- 6CWJ
- Type
- protein
- Length
- 1,452 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
- 6JN, CA
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Cyanuric acid amidohydrolase (EC 3.5.2.15) | protein | 363 | 34% helix, 26% strand | Q2RGM7 |
Ligands and binding sites
- 6JN · 3-oxopentanedioic acid · ligand · 3 copies · chains B, C, D
- CA · Calcium ion · metal · 4 copies · chains A, B, C, D
- ACT · Acetate ion · additive · 4 copies · chains A, D, B
- MLI · Malonate ion · additive · chains A
- PDO · 1,3-propandiol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 969 | 0.83 | 0.84 | 96 | ACT |
| 2 | 876 | 0.81 | 0.84 | 80 | PDO |
| 3 | 61 | 0.70 | 0.98 | 19 | empty |
| 4 | 56 | 0.69 | 0.97 | 19 | empty |
| 5 | 421 | 0.62 | 0.77 | 41 | empty |
Interfaces
6 interfaces between chains.
- A–C · 1468 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 1465 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 769 Ų buried · 14 hydrogen bonds · protein-protein
- A–D · 712 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 642 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 6CWJ · 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 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 Q2RGM7
- Elsewhere: RCSB PDB 6CWJ · PDBe 6CWJ · UniProt Q2RGM7
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