MolNFT v1 · #59730 · protein
Crystal structure of AU4130/APC7354, a probable enzyme from the thermophilic fungus aspergillus fumigatus
3C6V · Probable TAUTOMERASE/DEHALOGENASE AU4130: “Crystal structure of AU4130/APC7354, a probable enzyme from the thermophilic fungus aspergillus fumigatus”. X-ray diffraction, 3 ligands (NA, SO4, CL), 4 pockets (best druggability 0.40).…
- PDB
- 3C6V
- Type
- protein
- Length
- 433 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable TAUTOMERASE/DEHALOGENASE AU4130
- UniProt
- Q4WF74
- Ligands
- NA, SO4, CL
- Pockets
- 4 · best druggability 0.40
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Probable TAUTOMERASE/DEHALOGENASE AU4130 | protein | 143 | 38% helix, 27% strand | Q4WF74 |
| B | Probable TAUTOMERASE/DEHALOGENASE AU4130 | protein | 147 | 38% helix, 25% strand | Q4WF74 |
Ligands and binding sites
- NA · Sodium ion · metal · chains B, C
- SO4 · Sulfate ion · ion · chains B
- CL · Chloride ion · ion · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 52 | 0.40 | 0.82 | 17 | empty |
| 2 | 127 | 0.38 | 0.74 | 17 | empty |
| 3 | 121 | 0.38 | 0.74 | 19 | empty |
| 4 | 61 | 0.31 | 0.75 | 20 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1341 Ų buried · 28 hydrogen bonds · protein-protein
- B–C · 1324 Ų buried · 23 hydrogen bonds · protein-protein
- A–B · 1316 Ų buried · 24 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 modified (engineered).
Compared structures
- 3C6V · Crystal structure of AU4130/APC7354, a probable enzyme from the thermophilic fungus… · 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 Q4WF74
- Elsewhere: RCSB PDB 3C6V · PDBe 3C6V · UniProt Q4WF74
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