Research workbench
Amino-terminal truncated thiopurine S-methyltransferase complexed with S-adenosyl-L-homocysteine
Analyse Amino-terminal truncated thiopurine S-methyltransferase complexed with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2H11
- Type
- protein
- Length
- 458 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
- O43213
- Ligands
- SAH, SCN
- Pockets
- 2 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Thiopurine S-methyltransferase (EC 2.1.1.67) | protein | 229 | 29% helix, 27% strand | O43213 |
Ligands and binding sites
- SAH · S-adenosyl-L-homocysteine · ligand · 2 copies · chains A, B
- SCN · Thiocyanate ion · ion · 4 copies · chains A, B
- B3P · 2-[3-(2-hydroxy-1,1-dihydroxymethyl-ethylamino)-propylamino]-2-hydroxymethyl-propane-1,3-diol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1096 | 0.84 | 0.85 | 130 | SAH, B3P |
| 2 | 343 | 0.60 | 0.78 | 43 | empty |
Interfaces
1 interface between chains.
- A–B · 500 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2H11 · Amino-terminal Truncated Thiopurine S-Methyltransferase Complexed with… · 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 O43213
- Elsewhere: RCSB PDB 2H11 · PDBe 2H11 · UniProt O43213
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