MolNFT v1 · #52866 · protein

Termus thermophilus sulfate thiohydrolase soxb in complex with thiosulfate

2WDE · Sulfur oxidation protein soxb: “Termus thermophilus sulfate thiohydrolase soxb in complex with thiosulfate”. X-ray diffraction, 2 ligands (THJ, MN), 5 pockets (best druggability 0.75). MolNFT v1 #52866 on GenesisL1: 3D structure…

PDB: 2WDE
Type: protein
Length: 545 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Sulfur oxidation protein soxb
EC: 3.12.2.1
UniProt: Q72IT0
Ligands: THJ, MN
Pockets: 5 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Sulfur oxidation protein soxb (EC 3.12.2.1)	protein	545	33% helix, 23% strand	Q72IT0

Ligands and binding sites

THJ · Thiosulfate · ligand · chains A
MN · Manganese (II) ion · metal · 2 copies · chains A
TBU · Tertiary-butyl alcohol · additive · 4 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	633	0.75	0.82	54	THJ
2	127	0.48	0.79	18	empty
3	136	0.45	0.77	17	empty
4	58	0.42	0.82	18	empty
5	65	0.34	0.77	15	empty

Compared structures

2WDE · Termus thermophilus Sulfate thiohydrolase SoxB in complex with thiosulfate · 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 Q72IT0
Elsewhere: RCSB PDB 2WDE · PDBe 2WDE · UniProt Q72IT0

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