MolNFT v1 · #64190 · protein
C-terminal domain of putative thiol-disulfide oxidoreductase from bacteroides thetaiotaomicron.
3FW2: “C-terminal domain of putative thiol-disulfide oxidoreductase from bacteroides thetaiotaomicron.”. X-ray diffraction, 8 pockets (best druggability 0.76). MolNFT v1 #64190 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3FW2
- Type
- protein
- Length
- 592 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thiol-disulfide oxidoreductase
- UniProt
- Q8A3V9
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Thiol-disulfide oxidoreductase | protein | 148 | 33% helix, 22% strand | Q8A3V9 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1020 | 0.76 | 0.78 | 93 | empty |
| 2 | 95 | 0.49 | 0.82 | 22 | ACT |
| 3 | 131 | 0.47 | 0.79 | 27 | empty |
| 4 | 61 | 0.35 | 0.78 | 13 | empty |
| 5 | 51 | 0.34 | 0.78 | 13 | empty |
Interfaces
6 interfaces between chains.
- C–D · 710 Ų buried · 11 hydrogen bonds · protein-protein
- A–B · 703 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 244 Ų buried · 3 hydrogen bonds · protein-protein
- B–C · 240 Ų buried · 3 hydrogen bonds · protein-protein
- B–D · 50 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified (engineered).
Compared structures
- 3FW2 · C-terminal domain of putative thiol-disulfide oxidoreductase from Bacteroides… · 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 Q8A3V9
- Elsewhere: RCSB PDB 3FW2 · PDBe 3FW2 · UniProt Q8A3V9
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