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Ligand · 49I

49I · 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

49I, 2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid (C22 H19 N O3 S, 377.5 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its residues within…

Component
49I
Formula
C22 H19 N O3 S
Class
ligand
Structures
4
PDB entries
2

Binding sites

49I in 4 structures; the first of them:

  • 7P0O · mitoNEET bound to M1 molecule · 49I B202 · binds LYS55, VAL57, LYS68, VAL70, CYS83, ASP84, GLY85, HIS87 and 3 more
  • 7P0P · NAF-1 bound to M1 molecule · 49I D202 · binds PRO80, LYS81, VAL83, GLU85, LYS95, ALA96, ALA97, HIS114 and 9 more
  • 7P0O · Mitoneet bound to M1 molecule · 49I B202 · binds LYS68, VAL70, CYS83, ASP84, GLY85, HIS87, ILE102, LYS104
  • 7P0P · Naf-1 bound to M1 molecule · 49I D202 · binds LYS81, VAL83, LYS95, ALA97, ILE129, ALA97, ILE129, PRO80 and 2 more

Residues it binds most

LYS 4, VAL 4, ILE 4, ALA 2, PRO 3, HIS 3, ASP 2, CYS 2, GLY 2, GLU 1 (residue and the binding sites it lines).

Found with

  • FES · Fe2/s2 (inorganic) cluster
  • 4OY · 2-benzamido-4-[(2~{S})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

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