MolNFT v1 · #58409 · protein
Crystal structure of F. graminearum TRI101 complexed with coenzyme a and deoxynivalenol
3B2S · Trichothecene 3-O-acetyltransferase: “Crystal structure of F. graminearum TRI101 complexed with coenzyme a and deoxynivalenol”. X-ray diffraction, 4 ligands (COA, B2S, MG), 2 pockets (best druggability 0.81). MolNFT v1 #58409 on…
- PDB
- 3B2S
- Type
- protein
- Length
- 448 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trichothecene 3-O-acetyltransferase
- UniProt
- Q9HDE2
- Ligands
- COA, B2S, MG, NA
- Pockets
- 2 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trichothecene 3-O-acetyltransferase | protein | 448 | 34% helix, 23% strand | Q9HDE2 |
Ligands and binding sites
- COA · Coenzyme A · ligand · chains A
- B2S · (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one · ligand · chains A
- MG · Magnesium ion · metal · chains A
- NA · Sodium ion · metal · chains A
- MPO · 3[N-morpholino]propane sulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 450 | 0.81 | 0.88 | 61 | COA, B2S |
| 2 | 64 | 0.28 | 0.73 | 17 | empty |
Compared structures
- 3B2S · Crystal Structure of F. graminearum TRI101 complexed with Coenzyme A and Deoxynivalenol · 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 Q9HDE2
- Elsewhere: RCSB PDB 3B2S · PDBe 3B2S · UniProt Q9HDE2
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