Zinc in PDB 4okg: Lpxc From P.Aeruginosa with the Inhibitor 6-(Benzimidazol-1-Yl)-5-[4- [2-[6-[(4-Methylpiperazin-1-Yl)Methyl]-3- Pyridyl]Ethynyl]Phenyl]Pyridine-3-Carbohydroxamic Acid

The structure of Lpxc From P.Aeruginosa with the Inhibitor 6-(Benzimidazol-1-Yl)-5-[4- [2-[6-[(4-Methylpiperazin-1-Yl)Methyl]-3- Pyridyl]Ethynyl]Phenyl]Pyridine-3-Carbohydroxamic Acid, PDB code: 4okg was solved by N.B.Olivier, S.D.Lahiri, D.B.Prince, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.55 / 2.06
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	35.770, 157.115, 48.946, 90.00, 101.87, 90.00
R / Rfree (%)	16.7 / 21.9

The binding sites of Zinc atom in the Lpxc From P.Aeruginosa with the Inhibitor 6-(Benzimidazol-1-Yl)-5-[4- [2-[6-[(4-Methylpiperazin-1-Yl)Methyl]-3- Pyridyl]Ethynyl]Phenyl]Pyridine-3-Carbohydroxamic Acid (pdb code 4okg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Lpxc From P.Aeruginosa with the Inhibitor 6-(Benzimidazol-1-Yl)-5-[4- [2-[6-[(4-Methylpiperazin-1-Yl)Methyl]-3- Pyridyl]Ethynyl]Phenyl]Pyridine-3-Carbohydroxamic Acid, PDB code: 4okg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Lpxc From P.Aeruginosa with the Inhibitor 6-(Benzimidazol-1-Yl)-5-[4- [2-[6-[(4-Methylpiperazin-1-Yl)Methyl]-3- Pyridyl]Ethynyl]Phenyl]Pyridine-3-Carbohydroxamic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Lpxc From P.Aeruginosa with the Inhibitor 6-(Benzimidazol-1-Yl)-5-[4- [2-[6-[(4-Methylpiperazin-1-Yl)Methyl]-3- Pyridyl]Ethynyl]Phenyl]Pyridine-3-Carbohydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:18.6 occ:1.00 O41 A:2SZ302 2.0 28.6 1.0 NE2 A:HIS78 2.1 17.8 1.0 NE2 A:HIS237 2.1 9.1 1.0 OD1 A:ASP241 2.1 14.6 1.0 O39 A:2SZ302 2.2 22.3 1.0 OD2 A:ASP241 2.8 15.7 1.0 CG A:ASP241 2.8 12.7 1.0 N40 A:2SZ302 2.9 30.1 1.0 C38 A:2SZ302 2.9 25.9 1.0 CE1 A:HIS78 3.0 18.3 1.0 CD2 A:HIS78 3.1 17.8 1.0 CE1 A:HIS237 3.1 7.8 1.0 CD2 A:HIS237 3.1 9.4 1.0 O A:HOH544 4.0 35.3 1.0 OG1 A:THR190 4.1 13.5 1.0 ND1 A:HIS78 4.2 19.2 1.0 CG A:HIS78 4.2 16.5 1.0 ND1 A:HIS237 4.2 8.7 1.0 CG A:HIS237 4.2 8.6 1.0 CB A:ASP241 4.3 8.2 1.0 C25 A:2SZ302 4.3 20.1 1.0 CB A:THR190 4.3 12.4 1.0 OE2 A:GLU77 4.4 31.9 1.0 CG A:GLU77 4.4 26.0 1.0 O A:HIS237 4.9 9.8 1.0 CE1 A:HIS264 4.9 17.2 1.0 CD A:GLU77 4.9 32.9 1.0 CA A:ASP241 4.9 7.9 1.0 C24 A:2SZ302 5.0 18.3 1.0

Zinc binding site 2 out of 2 in the Lpxc From P.Aeruginosa with the Inhibitor 6-(Benzimidazol-1-Yl)-5-[4- [2-[6-[(4-Methylpiperazin-1-Yl)Methyl]-3- Pyridyl]Ethynyl]Phenyl]Pyridine-3-Carbohydroxamic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Lpxc From P.Aeruginosa with the Inhibitor 6-(Benzimidazol-1-Yl)-5-[4- [2-[6-[(4-Methylpiperazin-1-Yl)Methyl]-3- Pyridyl]Ethynyl]Phenyl]Pyridine-3-Carbohydroxamic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:21.5 occ:1.00 OD1 B:ASP241 2.1 16.7 1.0 O41 B:2SZ302 2.1 32.0 1.0 NE2 B:HIS78 2.1 17.9 1.0 NE2 B:HIS237 2.1 11.2 1.0 O39 B:2SZ302 2.2 22.3 1.0 OD2 B:ASP241 2.6 14.9 1.0 CG B:ASP241 2.7 19.3 1.0 C38 B:2SZ302 2.9 25.4 1.0 N40 B:2SZ302 2.9 28.8 1.0 CD2 B:HIS237 3.1 12.5 1.0 CD2 B:HIS78 3.1 18.7 1.0 CE1 B:HIS237 3.1 11.0 1.0 CE1 B:HIS78 3.1 18.2 1.0 O B:HOH430 4.0 33.3 1.0 OG1 B:THR190 4.1 26.2 1.0 CB B:ASP241 4.1 16.5 1.0 CG B:HIS237 4.2 11.0 1.0 ND1 B:HIS237 4.2 11.4 1.0 CG B:HIS78 4.3 17.7 1.0 ND1 B:HIS78 4.3 19.7 1.0 C25 B:2SZ302 4.3 25.2 1.0 CG B:GLU77 4.4 18.1 1.0 CB B:THR190 4.4 23.4 1.0 OE2 B:GLU77 4.4 24.6 1.0 O B:HIS237 4.8 14.8 1.0 CA B:ASP241 4.8 15.1 1.0 CE1 B:HIS264 4.9 19.7 1.0 CD B:GLU77 4.9 31.7 1.0 NE2 B:HIS264 5.0 19.8 1.0

N.Gao, S.M.Mcleod, H.Hajec, S.D.Lahiri, D.B.Prince, J.Thresher, J.Whiteaker, P.Ross, N.B.Olivier, P.Doig. Overexpression of Pseudomonas Aeruginosa Lpxc in the Presence of An Inhibitor in An Acrb Deletion Escherichia Coli Strain For Structural Studies Protein Express.Purif. 2014.