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MTH1 substrate recognition: complex with a methylbenzimidazolyl acetamide.

Analyse MTH1 substrate recognition: complex with a methylbenzimidazolyl acetamide. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
5FSM
Type
protein
Length
154 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
7,8-dihydro-8-oxoguanine triphosphatase
EC
3.6.1.55, 3.6.1.56
UniProt
P36639
Ligands
N91
Pockets
1 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 18% helix, 45% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A7,8-dihydro-8-oxoguanine triphosphatase (EC 3.6.1.55, 3.6.1.56)protein15418% helix, 45% strandP36639

Ligands and binding sites

  • N91 · N-(1-methylbenzimidazol-5-yl)acetamide · ligand · chains A
  • DMS · Dimethyl sulfoxide · additive · 3 copies · chains A
  • ACT · Acetate ion · additive · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
11970.730.8930N91, DMS

Compared structures

  • 5FSM · MTH1 substrate recognition: Complex with a methylbenzimidazolyl acetamide. · the same entry in another collection · chain A against A, TM-score 1.00
  • P36639 · AlphaFold monomer V2.0 prediction for 7,8-dihydro-8-oxoguanine triphosphatase (P36639) · a predicted model of the same protein · chain A against A, TM-score 0.99

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