MolNFT v1 · #60054 · protein
Pyridine nucleotide complexes with bacillus anthracis coenzyme a- disulfide reductase: a structural analysis of dual NAD(P)H specificity
3CGD · Pyridine nucleotide-disulfide oxidoreductase, class I: “Pyridine nucleotide complexes with bacillus anthracis coenzyme a- disulfide reductase: a structural analysis…”. X-ray diffraction, 3 ligands (FAD, COA, NAD), 4 pockets (best…
- PDB
- 3CGD
- Type
- protein
- Length
- 888 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pyridine nucleotide-disulfide oxidoreductase, class I
- UniProt
- Q81TK8
- Ligands
- FAD, COA, NAD
- Pockets
- 4 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Pyridine nucleotide-disulfide oxidoreductase, class I | protein | 444 | 28% helix, 30% strand | Q81TK8 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- COA · Coenzyme A · ligand · 2 copies · chains A, B
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1047 | 0.84 | 0.85 | 101 | FAD, COA, NAD |
| 2 | 1113 | 0.83 | 0.84 | 114 | FAD, COA, NAD |
| 3 | 344 | 0.62 | 0.79 | 38 | empty |
| 4 | 53 | 0.29 | 0.75 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 2754 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 3CGD · Pyridine Nucleotide Complexes with Bacillus anthracis Coenzyme A-Disulfide Reductase: A… · 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 Q81TK8
- Elsewhere: RCSB PDB 3CGD · PDBe 3CGD · UniProt Q81TK8
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