wwPDB validation report of PDB entry 3MQE

(2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

Cyclooxygenase-2, COX-2, Prostaglandin-endoperoxide synthase 2, Prostaglandin H2 synthase 2, PGH synthase 2, PGHS-2, PHS II, Glucocorticoid-regulated inflammatory cyclooxygenase, Gripghs, TIS10 protein, Macrophage activation-associated marker protein P71/73, PES-2

Crystal structure of diclofenac bound at the COX2 active site

Crystal structure of celecoxib bound at the COX2 active site

HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

Prostaglandin G/H synthase 2 (E.C.1.14.99.1)
Structure of SC-75416 bound at the COX-2 active site

The analyses of the Patterson function reveals a significant off-origin peak that is 43.08 % of the origin peak, indicating pseudo-translational symmetry. The chance of finding a peak of this or larger height by random in a structure without pseudo-translational symmetry is equal to 1.8586e-04. The detected translational NCS is most likely also responsible for the elevated intensity ratio. See the relevant section of the logfile for more details.

20191225.v01 (using entries in the PDB archive December 25th 2019)
structure factor analysis and validation
geometric validation package for ligand chemistry in protein x-ray structures