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Ligand · ESS

ESS · (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl) oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ESS, (1R,2S)-2-[(N-{[(2-azaspiro[3.3]heptan-6-yl) oxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid (C21 H36 N4 O10 S2, 568.7 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1…

Component
ESS
Formula
C21 H36 N4 O10 S2
Class
ligand
Structures
2
PDB entries
1

Binding sites

ESS in 2 structures; the first of them:

  • 7T44 · Structure of SARS-CoV-2 3CL protease in complex with inhibitor 4c · ESS A501 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, SER144, CYS145 and 11 more
  • 7T44 · Structure of SARS-cov-2 3CL protease in complex with inhibitor 4C · ESS A501 · binds HIS41, MET49, PHE140, LEU141, ASN142, SER144, CYS145, HIS163 and 10 more

Residues it binds most

HIS 4, LEU 4, MET 4, ARG 4, ASN 4, ASP 4, CYS 4, GLN 4, GLU 4, PHE 4 (residue and the binding sites it lines).

Found with

  • ET6 · (1S,2S)-1-hydroxy-2-{[N-({[2-(methanesulfonyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
  • PG4 · Tetraethylene glycol

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