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Ligand · IXV

IXV · N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide

IXV, N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide (C27 H25 N3 O2 S, 455.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues within 4.5 Å, the…

Component
IXV
Formula
C27 H25 N3 O2 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

IXV in 2 structures; the first of them:

  • 3WZ8 · Endothiapepsin in complex with Gewald reaction-derived inhibitor (8) · IXV A401 · binds ILE10, ASP15, ALA16, ASP33, ASP35, TYR79, GLY80, ASP81 and 13 more
  • 3WZ8 · Endothiapepsin in complex with gewald reaction-derived inhibitor (8) · IXV A401 · binds ILE10, ASP15, ALA16, ASP33, ASP35, TYR79, GLY80, ASP81 and 13 more

Residues it binds most

ASP 2, ILE 2, GLY 2, THR 2, TYR 2, ALA 2, LEU 2, PHE 2, SER 2 (residue and the binding sites it lines).

Found with

  • DMS · Dimethyl sulfoxide
  • PEG · Di(hydroxyethyl)ether

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