Chlorine in PDB 7ojq: Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7

All present enzymatic activity of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7:
2.3.1.129;

The structure of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7, PDB code: 7ojq was solved by M.D.Ryan, A.L.Parkes, M.Southey, O.A.Andersen, M.Zahn, J.Barker, B.L.M.Dejonge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.27 / 1.87
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	166.68, 166.68, 98.93, 90, 90, 90
R / Rfree (%)	20.1 / 22.2

The binding sites of Chlorine atom in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7 (pdb code 7ojq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7, PDB code: 7ojq:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:46.5 occ:1.00 CL1 A:VJE301 0.0 46.5 1.0 C22 A:VJE301 1.7 35.8 1.0 C21 A:VJE301 2.7 30.7 1.0 C24 A:VJE301 2.7 31.6 1.0 S20 A:VJE301 3.0 34.5 1.0 CA A:GLY151 3.8 31.7 1.0 CB B:ALA136 3.9 34.4 1.0 C27 A:VJE301 4.0 28.4 1.0 CD1 A:TYR152 4.0 32.4 1.0 C25 A:VJE301 4.0 34.0 1.0 C A:GLY151 4.2 35.1 1.0 CD2 B:LEU154 4.2 38.6 1.0 CE1 A:TYR152 4.4 30.8 1.0 O A:GLY151 4.4 33.0 1.0 CB B:LEU154 4.4 33.7 1.0 C26 A:VJE301 4.5 32.0 1.0 N A:GLY151 4.5 32.3 1.0 CG B:LEU154 4.7 37.5 1.0 CD1 B:LEU154 4.7 36.4 1.0 SD A:MET169 4.7 50.1 1.0 CB A:MET169 4.7 40.4 1.0 C19 A:VJE301 4.8 34.5 1.0 O B:ALA136 4.8 37.7 1.0 N A:TYR152 5.0 33.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:51.2 occ:1.00 CL1 B:VJE301 0.0 51.2 1.0 C22 B:VJE301 1.7 48.2 1.0 C24 B:VJE301 2.7 47.9 1.0 C21 B:VJE301 2.7 43.1 1.0 S20 B:VJE301 3.1 36.9 1.0 CA B:GLY151 3.5 31.4 1.0 CB C:ALA136 3.7 36.3 1.0 CD1 B:TYR152 3.8 37.5 1.0 C25 B:VJE301 4.0 49.2 1.0 C27 B:VJE301 4.0 46.9 1.0 C B:GLY151 4.0 33.5 1.0 CE1 B:TYR152 4.2 37.8 1.0 CD2 C:LEU154 4.2 45.8 1.0 O B:GLY151 4.4 32.8 1.0 N B:GLY151 4.4 31.3 1.0 C26 B:VJE301 4.5 49.4 1.0 CB C:LEU154 4.7 38.5 1.0 CD1 C:LEU154 4.7 42.6 1.0 N B:TYR152 4.7 30.5 1.0 CG C:LEU154 4.7 43.5 1.0 CB B:MET169 4.8 38.9 1.0 SD B:MET169 4.8 47.8 1.0 C19 B:VJE301 4.9 35.5 1.0 CG B:TYR152 4.9 35.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 7 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:49.8 occ:1.00 CL1 C:VJE301 0.0 49.8 1.0 C22 C:VJE301 1.7 39.8 1.0 C21 C:VJE301 2.7 37.3 1.0 C24 C:VJE301 2.7 33.7 1.0 S20 C:VJE301 3.0 36.5 1.0 CB A:ALA136 3.7 31.9 1.0 CA C:GLY151 3.7 37.6 1.0 C27 C:VJE301 3.9 35.5 1.0 C25 C:VJE301 4.0 35.1 1.0 CD1 C:TYR152 4.0 37.4 1.0 C C:GLY151 4.2 37.6 1.0 CD2 A:LEU154 4.3 31.4 1.0 CE1 C:TYR152 4.3 37.2 1.0 C26 C:VJE301 4.4 35.7 1.0 N C:GLY151 4.5 38.0 1.0 O C:GLY151 4.5 36.7 1.0 CB A:LEU154 4.6 29.6 1.0 SD C:MET169 4.7 54.6 1.0 CB C:MET169 4.7 46.1 1.0 C19 C:VJE301 4.8 38.6 1.0 CG A:LEU154 4.8 33.6 1.0 CD1 A:LEU154 4.9 32.8 1.0 O A:ALA136 4.9 33.3 1.0 N C:TYR152 4.9 33.5 1.0 CA A:ALA136 5.0 31.2 1.0

M.D.Ryan, A.L.Parkes, D.Corbett, A.P.Dickie, M.Southey, O.A.Andersen, D.B.Stein, O.R.Barbeau, A.Sanzone, P.Thommes, J.Barker, R.Cain, C.Compper, M.Dejob, A.Dorali, D.Etheridge, S.Evans, A.Faulkner, E.Gadouleau, T.Gorman, D.Haase, M.Holbrow-Wilshaw, T.Krulle, X.Li, C.Lumley, B.Mertins, S.Napier, R.Odedra, K.Papadopoulos, V.Roumpelakis, K.Spear, E.Trimby, J.Williams, M.Zahn, A.D.Keefe, Y.Zhang, H.T.Soutter, P.A.Centrella, M.A.Clark, J.W.Cuozzo, C.E.Dumelin, B.Deng, A.Hunt, E.A.Sigel, D.M.Troast, B.L.M.Dejonge. Discovery of Novel Udp- N -Acetylglucosamine Acyltransferase (Lpxa) Inhibitors with Activity Against Pseudomonas Aeruginosa . J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 34569791
DOI: 10.1021/ACS.JMEDCHEM.1C00888