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. 2022 Jun 17;11(6):817. doi: 10.3390/antibiotics11060817

Table 8.

Description of receptors related to antibacterial and anti-inflammatory activity used in the study of molecular docking.

Enzyme Ligands
Ligand ID/(Synonyms)
Coordinates
of Grid Center
COX2 (Prostaglandin G/H synthase 2)
(Mus musculus)
PDB ID: 1PXX
Resolution: 2.90 Å
Reference: [23]
2-[2-[(2,6-dichlorophenyl)amino]phenyl]ethanoic acid
DIF
Diclofenac
X = 27,115
Y = 24,090
Z = 14,936
COX2 Prostaglandin G/H synthase 2
(Homo sapiens)
PDB ID: 5IKQ
Resolution: 2.41 Å
Reference: [24]
2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid 2- /
JMS
Meclofenamic Acid
X = 21,597
Y = 51,876
Z = 17,696
Dihydrofolate reductase
(Mycobacteroides abscessus ATCC 19977)
PDB ID: 7K6C
Resolution: 2.00 Å
Reference: [25]
3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid/
MMV
X = -33,882
Y = −7502
Z = 56,281
Phosphoribosylaminoimidazole-succinocarboxamide
synthase (Mycobacteroides abscessus ATCC 19977)
PDB ID: 6YYB
Resolution: 1.51 Å
Reference: [26]
4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Q0Q
X = 21,1853
Y = 14,726
Z = 34,7921
tRNA (guanine-N(1)-)-methyltransferase
(Mycobacteroides abscessus)
PDB ID: 6QR4
Resolution: 1.52 Å
Reference: [27]
zanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JD8
X = -12,718
Y = 7688
Z = −27,062