MolNFT v1 · #136432 · protein
Crystal structure of thioredoxin-disulfide reductase from vibrio vulnificus CMCP6 in complex with NADP and FAD
5USX · Thioredoxin reductase: “Crystal structure of thioredoxin-disulfide reductase from vibrio vulnificus CMCP6 in complex with NADP and FAD”. X-ray diffraction, 2 ligands (NAP, FAD), 3 pockets (best druggability 0.83). MolNFT v1 #136432…
- PDB
- 5USX
- Type
- protein
- Length
- 630 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioredoxin reductase
- EC
- 1.8.1.9
- UniProt
- Q7MLH2
- Ligands
- NAP, FAD
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 28% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioredoxin reductase (EC 1.8.1.9) | protein | 316 | 29% helix, 28% strand | Q7MLH2 |
| B | Thioredoxin reductase (EC 1.8.1.9) | protein | 314 | 27% helix, 29% strand | Q7MLH2 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 203 | 0.83 | 0.97 | 36 | EDO |
| 2 | 1061 | 0.81 | 0.83 | 102 | NAP, FAD |
| 3 | 1149 | 0.79 | 0.81 | 89 | NAP, FAD |
Interfaces
1 interface between chains.
- A–B · 2380 Ų buried · 44 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 5USX · Crystal structure of thioredoxin-disulfide reductase from Vibrio vulnificus CMCP6 in… · 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 Q7MLH2
- Elsewhere: RCSB PDB 5USX · PDBe 5USX · UniProt Q7MLH2
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