MolNFT v1 · #114730 · protein

Schistosoma mansoni (blood fluke) SULFOTRANSFERASE/R-oxamniquine complex

5BYJ: “Schistosoma mansoni (blood fluke) SULFOTRANSFERASE/R-oxamniquine complex”. X-ray diffraction, 2 ligands (A3P, OQR), 3 pockets (best druggability 0.79). MolNFT v1 #114730 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5BYJ
Type: protein
Length: 256 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Sulfotransferase
UniProt: G4VLE5
Ligands: A3P, OQR
Pockets: 3 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 54% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Sulfotransferase	protein	256	54% helix, 7% strand	G4VLE5

Ligands and binding sites

A3P · Adenosine-3'-5'-diphosphate · ligand · chains A
OQR · {(2R)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol · ligand · chains A

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

Pockets

3 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	267	0.79	0.91	38	OQR
2	137	0.54	0.81	26	A3P
3	81	0.30	0.72	15	empty

Compared structures

5BYJ · Schistosoma mansoni (Blood Fluke) Sulfotransferase/R-oxamniquine Complex · 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 G4VLE5
Elsewhere: RCSB PDB 5BYJ · PDBe 5BYJ · UniProt G4VLE5

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