Improvement of kynurenine aminotransferase-II inhibitors guided by mimicking sulfate esters
Fig 8
JN-03 docked into the KAT-II active site.
The amino acids within 5.0 Å of JN-03 (green) were chosen for display. Residues Ser-143, Gly-144, and Gln-289 were removed for clarity. The sulfate forms hydrogen bonds with Tyr-74, Gln-118, Lys-263, and Arg-270, and the carboxyl moiety forms hydrogen bonds with Asn-202 and Arg-399. The aromatic ring has pi-cation interactions (blue dashes) with Lys-263. Image generated with PyMOL [29].