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Ligand · WRX

WRX · (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide

WRX, (2~{S})-1-[(4-fluorophenyl)methylsulfonyl]-~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-(pyridin-3-ylmethylamino)propan-2-yl]piperidine-2-carboxamide (C28 H30 F2 N4 O4 S, 556.6 g/mol), in the MolNFT structures on GenesisL1…

Component
WRX
Formula
C28 H30 F2 N4 O4 S
Class
ligand
Structures
2
PDB entries
2

Binding sites

WRX in 2 structures; the first of them:

  • 8P3C · Full length structure of BpMIP with bound inhibitor NJS227. · WRX B201 · binds TYR33, PHE43, ASP44, PHE53, GLY60, MET61, VAL62, ILE63 and 6 more
  • 8P42 · Full length structure of TcMIP with bound inhibitor NJS227. · WRX A201 · binds TYR63, PHE73, ASP74, PHE85, GLU89, VAL90, ILE91, TRP94 and 6 more

Residues it binds most

PHE 3, ILE 3, TYR 3, GLY 3, VAL 3, ALA 3, ASP 3, MET 3, TRP 3, GLU 2 (residue and the binding sites it lines).

Found with

  • PEG · Di(hydroxyethyl)ether
  • GOL · Glycerol

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