MolNFT v1 · #58869 · protein

Thiopurine S-methyltransferase

3BGI: “Thiopurine S-methyltransferase”. X-ray diffraction, 1 ligand (SAH), 6 pockets (best druggability 0.83). MolNFT v1 #58869 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3BGI
Type: protein
Length: 462 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thiopurine S-methyltransferase
EC: 2.1.1.67
UniProt: O55060
Ligands: SAH
Pockets: 6 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 31% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Thiopurine S-methyltransferase (EC 2.1.1.67)	protein	231	31% helix, 27% strand	O55060

Ligands and binding sites

SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B

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

Pockets

6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	603	0.83	0.87	65	SAH
2	570	0.81	0.86	57	SAH
3	274	0.65	0.82	31	empty
4	111	0.48	0.80	23	empty
5	71	0.41	0.80	14	empty

Interfaces

1 interface between chains.

A–B · 243 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

3BGI · Thiopurine S-Methyltransferase · the same entry in another collection · chain A against A, TM-score 1.00
O55060 · AlphaFold monomer V2.0 prediction for thiopurine S-methyltransferase (O55060) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 O55060
Elsewhere: RCSB PDB 3BGI · PDBe 3BGI · UniProt O55060

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.