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Ligand · 3H5

3H5 · N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

3H5, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide (C13 H13 N5 O, 255.3 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it…

Component
3H5
Formula
C13 H13 N5 O
Class
ligand
Structures
4
PDB entries
2

Binding sites

3H5 in 4 structures; the first of them:

  • 4W5B · Crystal structure analysis of cruzain with Fragment 1… · 3H5 A301 · binds GLN19, GLY20, CYS22, GLY23, SER24, SER25, TRP26, GLY65 and 8 more
  • 4W5C · Crystal structure analysis of cruzain with three Fragments: 1… · 3H5 A301 · binds GLN19, GLY20, GLN21, CYS22, MET145, TRP184, GLN187, TRP188
  • 4W5B · Crystal structure analysis of cruzain with fragment 1 (N-(1H… · 3H5 A301 · binds GLN19, GLY20, CYS22, GLY23, SER24, SER25, TRP26, GLY65 and 8 more
  • 4W5C · Crystal structure analysis of cruzain with three fragments: 1 (N-(1H… · 3H5 A301 · binds GLN19, GLY20, GLN21, CYS22, MET145, TRP184, GLN187, TRP188

Residues it binds most

GLY 10, TRP 10, GLN 10, SER 8, CYS 10, MET 10, ASP 8, HIS 8, ALA 6, LEU 4 (residue and the binding sites it lines).

Found with

  • 3H6 · N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide
  • 3H7 · 4,6-difluoro-1,3-benzothiazol-2-amine

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