Zinc in PDB 3u1y: Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections

The structure of Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections, PDB code: 3u1y was solved by M.Brown, J.Abramite, S.Liu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.47 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.995, 70.396, 219.617, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 23.3

The binding sites of Zinc atom in the Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections (pdb code 3u1y). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections, PDB code: 3u1y:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn400 b:22.2 occ:1.00 OD1 A:ASP241 2.1 22.9 1.0 NE2 A:HIS78 2.1 25.9 1.0 NE2 A:HIS237 2.1 22.1 1.0 O28 A:03I405 2.1 38.9 1.0 O24 A:03I405 2.2 31.9 1.0 OD2 A:ASP241 2.7 22.2 1.0 CG A:ASP241 2.7 24.3 1.0 C17 A:03I405 2.9 33.2 1.0 N23 A:03I405 3.0 38.7 1.0 CD2 A:HIS237 3.0 22.6 1.0 CE1 A:HIS78 3.1 26.2 1.0 CD2 A:HIS78 3.1 25.9 1.0 CE1 A:HIS237 3.1 21.3 1.0 OG1 A:THR190 4.0 26.4 1.0 CG A:HIS237 4.2 20.8 1.0 CB A:ASP241 4.2 21.0 1.0 ND1 A:HIS237 4.2 21.8 1.0 ND1 A:HIS78 4.2 27.2 1.0 CG A:HIS78 4.2 25.0 1.0 CB A:THR190 4.2 27.6 1.0 CG A:GLU77 4.2 24.6 1.0 OE2 A:GLU77 4.3 25.7 1.0 C16 A:03I405 4.4 29.3 1.0 C19 A:03I405 4.7 29.3 1.0 O20 A:03I405 4.7 36.9 1.0 NE2 A:HIS264 4.8 26.9 1.0 CD A:GLU77 4.8 36.7 1.0 CE1 A:HIS264 4.8 26.4 1.0 CA A:THR190 4.9 21.9 1.0 CA A:ASP241 4.9 19.2 1.0 O A:HIS237 4.9 23.4 1.0 S18 A:03I405 4.9 32.1 1.0

Zinc binding site 2 out of 3 in the Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn400 b:21.1 occ:1.00 OD1 B:ASP241 2.0 18.8 1.0 NE2 B:HIS78 2.1 23.9 1.0 NE2 B:HIS237 2.1 21.1 1.0 O28 B:03I405 2.2 28.9 1.0 O24 B:03I405 2.2 27.9 1.0 OD2 B:ASP241 2.7 23.2 1.0 CG B:ASP241 2.7 23.8 1.0 C17 B:03I405 3.0 28.8 1.0 CD2 B:HIS237 3.0 20.5 1.0 N23 B:03I405 3.1 29.8 1.0 CD2 B:HIS78 3.1 24.5 1.0 CE1 B:HIS78 3.1 24.0 1.0 CE1 B:HIS237 3.1 20.5 1.0 OG1 B:THR190 4.0 23.1 1.0 CG B:HIS237 4.2 19.7 1.0 CB B:ASP241 4.2 18.1 1.0 ND1 B:HIS237 4.2 20.7 1.0 CG B:HIS78 4.2 23.0 1.0 ND1 B:HIS78 4.2 25.2 1.0 CG B:GLU77 4.2 21.5 1.0 CB B:THR190 4.3 24.3 1.0 OE2 B:GLU77 4.3 26.5 1.0 C16 B:03I405 4.4 28.1 1.0 O20 B:03I405 4.7 37.9 1.0 C19 B:03I405 4.7 33.1 1.0 CD B:GLU77 4.8 30.4 1.0 NE2 B:HIS264 4.8 25.2 1.0 CA B:ASP241 4.8 17.8 1.0 CE1 B:HIS264 4.8 23.9 1.0 O B:HIS237 4.8 20.1 1.0 CA B:THR190 4.9 17.9 1.0 S18 B:03I405 5.0 34.8 1.0

Zinc binding site 3 out of 3 in the Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn300 b:42.8 occ:1.00 OE1 B:GLU123 2.0 35.0 1.0 NZ B:LYS3 2.1 30.1 1.0 OE2 B:GLU123 2.7 38.2 1.0 CD B:GLU123 2.7 39.2 1.0 CE B:LYS3 2.8 25.8 1.0 CD B:LYS3 4.1 33.2 1.0 CG B:GLU123 4.2 34.1 1.0 CB B:GLU123 4.9 25.7 1.0 CA B:GLU123 5.0 24.4 1.0

M.F.Brown, U.Reilly, J.A.Abramite, J.T.Arcari, R.Oliver, R.A.Barham, Y.Che, J.M.Chen, E.M.Collantes, S.W.Chung, C.Desbonnet, J.Doty, M.Doroski, J.J.Engtrakul, T.M.Harris, M.Huband, J.D.Knafels, K.L.Leach, S.Liu, A.Marfat, A.Marra, E.Mcelroy, M.Melnick, C.A.Menard, J.I.Montgomery, L.Mullins, M.C.Noe, J.O'donnell, J.Penzien, M.S.Plummer, L.M.Price, V.Shanmugasundaram, C.Thoma, D.P.Uccello, J.S.Warmus, D.G.Wishka. Potent Inhibitors of Lpxc For the Treatment of Gram-Negative Infections. J.Med.Chem. V. 55 914 2012.
ISSN: ISSN 0022-2623
PubMed: 22175825
DOI: 10.1021/JM2014748