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Ligand · 4CE

4CE · (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide

4CE, (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide (C30 H28 Cl2 N10 O4, 663.5 g/mol), in the MolNFT…

Component
4CE
Formula
C30 H28 Cl2 N10 O4
Class
ligand
Structures
2
PDB entries
1

Binding sites

4CE in 2 structures; the first of them:

  • 4Y8Z · Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-d… · 4CE A301 · binds ARG39, HIS40, LEU41, CYS42, HIS57, CYS58, TYR58B, TYR143 and 18 more
  • 4Y8Z · Factor xia in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4… · 4CE A301 · binds ARG39, HIS40, LEU41, CYS42, HIS57, CYS58, TYR58B, TYR143 and 18 more

Residues it binds most

CYS 2, GLY 2, TYR 2, ASP 2, HIS 2, LEU 2, SER 2, ALA 2, ARG 2, ILE 2 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • EDO · 1,2-ethanediol

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