MolNFT v1 · #143623 · protein

Schistosoma haematobium (blood fluke) SULFOTRANSFERASE/OXAMNIQUINE complex, S166T mutant

6B54: “Schistosoma haematobium (blood fluke) SULFOTRANSFERASE/OXAMNIQUINE complex, S166T mutant”. X-ray diffraction, 2 ligands (A3P, OAQ), 2 pockets (best druggability 0.78). MolNFT v1 #143623 on GenesisL1: 3D structure, binding sites and…

PDB: 6B54
Type: protein
Length: 246 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Sulfotransferase
EC: 2.8.2.-
UniProt: A0A094ZWQ2
Ligands: A3P, OAQ
Pockets: 2 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 57% helix, 7% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Sulfotransferase (EC 2.8.2.-)	protein	246	57% helix, 7% strand	A0A094ZWQ2

Ligands and binding sites

A3P · Adenosine-3'-5'-diphosphate · ligand · chains A
OAQ · {(2S)-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

2 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	237	0.78	0.91	36	OAQ
2	111	0.45	0.79	26	A3P

Compared structures

6B54 · Schistosoma haematobium (Blood Fluke) Sulfotransferase/Oxamniquine Complex, S166T Mutant · 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 A0A094ZWQ2
Elsewhere: RCSB PDB 6B54 · PDBe 6B54 · UniProt A0A094ZWQ2

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