MolNFT v1 · #56312 · protein
Crystal structure of F. sporotrichioides TRI101 complexed with coenzyme a and T-2
2ZBA · Trichothecene 3-O-acetyltransferase: “Crystal structure of F. sporotrichioides TRI101 complexed with coenzyme a and T-2”. X-ray diffraction, 3 ligands (COA, ZBA, CA), 11 pockets (best druggability 0.80). MolNFT v1 #56312 on…
- PDB
- 2ZBA
- Type
- protein
- Length
- 1,685 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Trichothecene 3-O-acetyltransferase
- UniProt
- O94197
- Ligands
- COA, ZBA, CA
- Pockets
- 11 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 36% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Trichothecene 3-O-acetyltransferase | protein | 435 | 36% helix, 23% strand | O94197 |
| B | Trichothecene 3-O-acetyltransferase | protein | 430 | 36% helix, 23% strand | O94197 |
| C | Trichothecene 3-O-acetyltransferase | protein | 429 | 36% helix, 23% strand | O94197 |
| D | Trichothecene 3-O-acetyltransferase | protein | 391 | 34% helix, 24% strand | O94197 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 4 copies · chains A, B, C, D
- ZBA · 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate · ligand · 4 copies · chains A, B, C, D
- CA · Calcium ion · metal · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · chains B
- GOL · Glycerol · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1055 | 0.80 | 0.82 | 82 | empty |
| 2 | 598 | 0.77 | 0.83 | 59 | COA, ZBA |
| 3 | 291 | 0.76 | 0.88 | 30 | ZBA |
| 4 | 516 | 0.75 | 0.83 | 58 | COA, ZBA |
| 5 | 306 | 0.75 | 0.87 | 32 | ZBA |
Interfaces
5 interfaces between chains.
- B–C · 427 Ų buried · 7 hydrogen bonds · protein-protein
- A–B · 393 Ų buried · 1 hydrogen bond · protein-protein
- B–D · 384 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 238 Ų buried · 1 hydrogen bond · protein-protein
- A–C · 85 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 48 modified (engineered).
Compared structures
- 2ZBA · Crystal Structure of F. sporotrichioides TRI101 complexed with Coenzyme A and T-2 · the same entry in another collection · chain D against D, TM-score 1.00
- O94197 · AlphaFold monomer V2.0 prediction for trichothecene 3-O-acetyltransferase TRI101 (O94197) · a predicted model of the same protein · chain D 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 O94197
- Elsewhere: RCSB PDB 2ZBA · PDBe 2ZBA · UniProt O94197
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