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Ligand · 4WB

4WB · 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide

4WB, 5-[[(2R)-2-(3-chlorophenyl)-1'-methyl-spiro[2H-indole-3,4'-piperidine]-1-yl]methyl]-N-oxidanyl-thiophene-2-carboxamide (C25 H26 Cl N3 O2 S, 468.0 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every…

Component
4WB
Formula
C25 H26 Cl N3 O2 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

4WB in 2 structures; the first of them:

  • 7P2U · Crystal structure of Schistosoma mansoni HDAC8 in complex with a… · 4WB A507 · binds LYS144, HIS189, GLU194, GLU195, TRP198, TYR199, THR219, GLY220 and 3 more
  • 7P2U · Crystal structure of schistosoma mansoni HDAC8 in complex with a 3… · 4WB A507 · binds HIS189, GLU194, GLU195, TRP198, THR219, GLY220, LEU234, ASN246

Residues it binds most

GLU 2, THR 2, ASN 2, GLY 2, HIS 2, LEU 2, TRP 2, LYS 1, TYR 1 (residue and the binding sites it lines).

Found with

  • K · Potassium ion
  • ZN · Zinc ion
  • CL · Chloride ion
  • TLA · L(+)-tartaric acid

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