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Ligand · QST

QST · (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid

QST, (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid (C10 H17 N O4 S2, 279.4 g/mol), in the MolNFT structures on GenesisL1: bound in 8 records (4 PDB entries). Every binding site with its…

Component
QST
Formula
C10 H17 N O4 S2
Class
ligand
Structures
8
PDB entries
4

Binding sites

QST in 8 structures; the first of them:

  • 6ZYO · Structure of VIM-2 with 2-Mercaptomethyl-thiazolidine D-syn-1b · QST A306 · binds PHE62, TYR67, TRP87, HIS114, HIS116, ASP117, ASP118, HIS179 and 5 more
  • 6ZYQ · Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b · QST A305 · binds VAL73, TRP93, HIS120, HIS122, GLN123, ASP124, HIS189, CYS208 and 3 more
  • 6ZYS · Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b · QST A303 · binds VAL25, TRP28, VAL31, PHE51, HIS77, HIS79, SER80, ASP81 and 6 more
  • 7BJ8 · Structure of L1 with 2-Mercaptomethyl-thiazolidine D-syn-1b · QST A301 · binds TYR11, TRP17, HIS84, HIS86, ASP88, HIS89, PHE124, ILE128 and 4 more
  • 6ZYO · Structure of vim-2 with 2-mercaptomethyl-thiazolidine D-syn-1B · QST A306 · binds PHE62, TYR67, TRP87, HIS114, HIS116, ASP117, ASP118, HIS179 and 5 more
  • 6ZYQ · Structure of ndm-1 with 2-mercaptomethyl-thiazolidine D-syn-1B · QST A305 · binds TRP93, HIS120, HIS122, GLN123, ASP124, HIS189, CYS208, GLY219 and 2 more
  • 6ZYS · Structure of imp-1 with 2-mercaptomethyl-thiazolidine D-syn-1B · QST A303 · binds VAL25, TRP28, PHE51, HIS77, HIS79, SER80, ASP81, HIS139 and 4 more
  • 7BJ8 · Structure of L1 with 2-mercaptomethyl-thiazolidine D-syn-1B · QST A301 · binds TYR11, TRP17, HIS84, HIS86, ASP88, HIS89, PHE124, ILE128 and 4 more

Residues it binds most

HIS 18, ASP 18, ASN 16, CYS 16, TRP 16, PHE 15, VAL 10, GLY 13, SER 10, TYR 6 (residue and the binding sites it lines).

Found with

  • ZN · Zinc ion
  • SO4 · Sulfate ion
  • EDO · 1,2-ethanediol
  • FMT · Formic acid

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