MolNFT v1 · #167812 · protein
2.35 ångström structure of CACI_6494 from catenulispora acidiphila in complex with S-dnpa
6VW4 · Aromatic-ring-hydroxylating dioxygenase beta subunit: “2.35 ångström structure of CACI_6494 from catenulispora acidiphila in complex with S-dnpa”. X-ray diffraction, 1 ligand (SDN), 4 pockets (best druggability 0.70). MolNFT v1…
- PDB
- 6VW4
- Type
- protein
- Length
- 269 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aromatic-ring-hydroxylating dioxygenase beta subunit
- UniProt
- C7PWR4
- Ligands
- SDN
- Pockets
- 4 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aromatic-ring-hydroxylating dioxygenase beta subunit | protein | 135 | 33% helix, 44% strand | C7PWR4 |
| B | Aromatic-ring-hydroxylating dioxygenase beta subunit | protein | 134 | 31% helix, 44% strand | C7PWR4 |
Ligands and binding sites
- SDN · [(3S)-9-hydroxy-1-methyl-10-oxo-4,10-dihydro-3H-benzo[g]isochromen-3-yl]acetic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 144 | 0.70 | 0.90 | 23 | SDN |
| 2 | 102 | 0.64 | 0.89 | 26 | empty |
| 3 | 141 | 0.43 | 0.76 | 30 | empty |
| 4 | 63 | 0.33 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 336 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6VW4 · 2.35 Angstrom structure of Caci_6494 from Catenulispora Acidiphila in complex with S-DNPA · 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 C7PWR4
- Elsewhere: RCSB PDB 6VW4 · PDBe 6VW4 · UniProt C7PWR4
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