MolNFT v1 · #50527 · protein

Crystal structure of F. graminearum TRI101 complexed with coenzyme a and T-2 mycotoxin

2RKV · Trichothecene 3-O-acetyltransferase: “Crystal structure of F. graminearum TRI101 complexed with coenzyme a and T-2 mycotoxin”. X-ray diffraction, 2 ligands (COA, ZBA), 4 pockets (best druggability 0.72). MolNFT v1 #50527 on…

PDB: 2RKV
Type: protein
Length: 443 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Trichothecene 3-O-acetyltransferase
UniProt: Q9HDE2
Ligands: COA, ZBA
Pockets: 4 · best druggability 0.72

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	443	34% helix, 23% strand	Q9HDE2

Ligands and binding sites

COA · Coenzyme A · ligand · chains A
ZBA · 12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate · ligand · 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

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	331	0.72	0.84	36	ZBA
2	235	0.54	0.77	30	COA
3	106	0.41	0.76	25	empty
4	52	0.27	0.74	12	empty

Compared structures

2RKV · Crystal Structure of F. graminearum TRI101 complexed with Coenzyme A and T-2 mycotoxin · 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 2RKV · PDBe 2RKV · UniProt Q9HDE2

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