MolNFT v1 · #172676 · protein
Chaetomium thermophilum FAD-dependent oxidoreductase in complex with abts
7AA2: “Chaetomium thermophilum FAD-dependent oxidoreductase in complex with abts”. X-ray diffraction, 5 ligands (FDA, EBS, NAG), 6 pockets (best druggability 0.84). MolNFT v1 #172676 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7AA2
- Type
- protein
- Length
- 1,169 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- FAD-dependent oxidoreductase
- Ligands
- FDA, EBS, NAG, MG, CL
- Pockets
- 6 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | FAD-dependent oxidoreductase | protein | 584 | 35% helix, 20% strand | — |
| B | FAD-dependent oxidoreductase | protein | 585 | 35% helix, 20% strand | — |
Ligands and binding sites
- FDA · Dihydroflavine-adenine dinucleotide · ligand · 2 copies · chains A, B
- EBS · 3-ethyl-2-[(2Z)-2-(3-ethyl-6-sulfo-1,3-benzothiazol-2(3H)-ylidene)hydrazino]-6-sulfo-3H-1,3-benzothiazol-1-ium · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 13 copies · chains A, B
- MG · Magnesium ion · metal · 3 copies · chains A, B
- CL · Chloride ion · ion · chains A
- FMT · Formic acid · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 792 | 0.84 | 0.86 | 97 | FDA, EBS |
| 2 | 755 | 0.83 | 0.86 | 93 | FDA, EBS |
| 3 | 201 | 0.66 | 0.85 | 34 | empty |
| 4 | 88 | 0.57 | 0.86 | 28 | MG |
| 5 | 117 | 0.39 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 916 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 11 glycan, 2 disulfide (N-glycosylation, disulfide).
Compared structures
- 7AA2 · Chaetomium thermophilum FAD-dependent oxidoreductase in complex with ABTS · 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
- Elsewhere: RCSB PDB 7AA2 · PDBe 7AA2
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