Chlorine in PDB 7oka: Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14

All present enzymatic activity of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14:
2.3.1.129;

The structure of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14, PDB code: 7oka 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)	113.45 / 2.74
Space group	P 42 21 2 2
Cell size a, b, c (Å), α, β, γ (°)	377.003, 377.003, 263.967, 90, 90, 90
R / Rfree (%)	18.7 / 22.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 51;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14 (pdb code 7oka). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 51 binding sites of Chlorine where determined in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14, PDB code: 7oka:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:49.5 occ:1.00 CL1 A:VFT301 0.0 49.5 1.0 C2 A:VFT301 1.7 39.2 1.0 C3 A:VFT301 2.6 37.3 1.0 C7 A:VFT301 2.7 38.2 1.0 S8 A:VFT301 3.1 36.5 1.0 CA C:GLY151 3.7 32.5 1.0 CB A:ALA136 3.8 31.8 1.0 C4 A:VFT301 3.9 36.2 1.0 C6 A:VFT301 3.9 35.4 1.0 CD1 C:TYR152 3.9 35.5 1.0 CD2 A:LEU154 4.2 34.0 1.0 C C:GLY151 4.3 31.8 1.0 CE1 C:TYR152 4.3 34.5 1.0 SD C:MET169 4.3 42.8 1.0 C5 A:VFT301 4.4 35.4 1.0 CB A:LEU154 4.4 35.2 1.0 O A:ALA136 4.5 31.1 1.0 N C:GLY151 4.6 32.6 1.0 O C:GLY151 4.6 29.6 1.0 CB C:MET169 4.6 37.3 1.0 CG A:LEU154 4.7 34.7 1.0 CD1 A:LEU154 4.7 33.8 1.0 C9 A:VFT301 4.8 35.2 1.0 CB A:ALA138 4.9 34.0 1.0 N C:TYR152 4.9 32.0 1.0 C A:ALA136 5.0 32.0 1.0 CA A:ALA136 5.0 31.6 1.0

Chlorine binding site 2 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:71.0 occ:1.00 NH1 A:ARG213 3.2 81.6 1.0 NE2 A:HIS209 3.2 45.5 1.0 CE1 A:HIS209 3.4 46.3 1.0 CZ A:ARG213 4.4 76.3 1.0 CD2 A:HIS209 4.6 44.7 1.0 CD A:ARG213 4.6 63.1 1.0 CG A:ARG213 4.7 55.2 1.0 ND1 A:HIS209 4.8 45.4 1.0 NE A:ARG213 5.0 67.0 1.0

Chlorine binding site 3 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


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 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:79.9 occ:1.00 NH1 A:ARG160 3.2 81.7 1.0 CE1 A:HIS142 3.9 45.9 1.0 NH1 A:ARG102 4.4 107.0 1.0 CZ A:ARG160 4.5 83.2 1.0 ND1 A:HIS142 4.5 44.9 1.0 CZ A:ARG102 4.5 103.9 1.0 NH2 A:ARG102 4.7 102.2 1.0 NE2 A:HIS142 4.7 42.9 1.0 NE A:ARG102 5.0 100.6 1.0

Chlorine binding site 4 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:75.1 occ:1.00 NH2 A:ARG220 3.1 82.2 1.0 CE A:LYS216 3.5 59.9 1.0 CD A:LYS216 4.0 57.1 1.0 CD A:ARG220 4.1 64.2 1.0 CZ A:ARG220 4.2 79.1 1.0 CB A:ARG220 4.4 49.9 1.0 NZ A:LYS216 4.5 60.1 1.0 NE A:ARG220 4.5 72.0 1.0 CG A:LYS216 4.6 51.7 1.0 CG A:ARG220 4.7 55.0 1.0

Chlorine binding site 5 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:43.9 occ:1.00 CL1 B:VFT301 0.0 43.9 1.0 C2 B:VFT301 1.7 36.7 1.0 C3 B:VFT301 2.6 38.0 1.0 C7 B:VFT301 2.6 36.6 1.0 S8 B:VFT301 3.0 34.8 1.0 CA A:GLY151 3.7 31.9 1.0 CB B:ALA136 3.8 32.6 1.0 CD1 A:TYR152 3.9 30.7 1.0 C4 B:VFT301 3.9 37.8 1.0 C6 B:VFT301 3.9 36.5 1.0 C A:GLY151 4.2 31.5 1.0 CE1 A:TYR152 4.2 30.3 1.0 SD A:MET169 4.3 47.2 1.0 CD2 B:LEU154 4.4 33.4 1.0 C5 B:VFT301 4.4 38.8 1.0 N A:GLY151 4.5 32.5 1.0 O A:GLY151 4.5 31.0 1.0 CB B:LEU154 4.5 33.8 1.0 CB A:MET169 4.5 40.4 1.0 O B:ALA136 4.6 32.3 1.0 C9 B:VFT301 4.7 37.1 1.0 CG B:LEU154 4.8 34.2 1.0 CD1 B:LEU154 4.9 35.2 1.0 N A:TYR152 4.9 30.7 1.0 CB B:ALA138 4.9 37.4 1.0 CG A:TYR152 5.0 30.8 1.0 C B:ALA136 5.0 32.1 1.0 CA B:ALA136 5.0 31.4 1.0

Chlorine binding site 6 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:44.4 occ:1.00 CL1 B:VFT302 0.0 44.4 1.0 C2 B:VFT302 1.7 39.0 1.0 C3 B:VFT302 2.7 39.1 1.0 C7 B:VFT302 2.7 39.1 1.0 S8 B:VFT302 3.1 36.5 1.0 CA B:GLY151 3.7 36.1 1.0 CB C:ALA136 3.8 30.8 1.0 CD1 B:TYR152 3.8 31.2 1.0 C4 B:VFT302 4.0 38.1 1.0 C6 B:VFT302 4.0 37.3 1.0 CD2 C:LEU154 4.1 32.1 1.0 CE1 B:TYR152 4.2 31.7 1.0 C B:GLY151 4.2 35.0 1.0 SD B:MET169 4.4 46.0 1.0 N B:GLY151 4.4 37.0 1.0 C5 B:VFT302 4.4 39.6 1.0 CB C:LEU154 4.5 32.8 1.0 O B:GLY151 4.5 33.1 1.0 CB B:MET169 4.6 38.9 1.0 O C:ALA136 4.6 30.6 1.0 CG C:LEU154 4.7 32.2 1.0 CD1 C:LEU154 4.7 32.4 1.0 C9 B:VFT302 4.9 37.3 1.0 N B:TYR152 4.9 34.7 1.0 CG B:TYR152 5.0 31.2 1.0

Chlorine binding site 7 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:70.5 occ:1.00 NH1 B:ARG213 3.1 65.1 1.0 NE2 B:HIS209 3.4 47.8 1.0 CE1 B:HIS209 3.6 47.0 1.0 CZ B:ARG213 4.3 62.2 1.0 CD B:ARG213 4.3 58.0 1.0 CG B:ARG213 4.4 51.7 1.0 CD2 B:HIS209 4.8 45.5 1.0 NE B:ARG213 4.8 61.2 1.0 ND1 B:HIS209 4.9 47.6 1.0

Chlorine binding site 8 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:69.1 occ:1.00 NE2 C:HIS209 3.4 49.6 1.0 CE1 C:HIS209 3.5 50.6 1.0 NH1 C:ARG213 3.5 74.8 1.0 CD C:ARG213 4.7 65.3 1.0 CD2 C:HIS209 4.7 47.4 1.0 CG C:ARG213 4.8 55.8 1.0 CZ C:ARG213 4.8 69.8 1.0 ND1 C:HIS209 4.8 50.2 1.0

Chlorine binding site 9 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:82.4 occ:1.00 NH2 C:ARG220 3.5 83.1 1.0 CE C:LYS216 3.5 61.6 1.0 NE C:ARG220 3.6 80.1 1.0 CD C:LYS216 3.9 59.6 1.0 CZ C:ARG220 4.0 82.2 1.0 NZ C:LYS216 4.2 63.9 1.0 CB C:ARG220 4.8 56.4 1.0 CD C:ARG220 4.8 70.5 1.0 CG C:LYS216 4.9 55.9 1.0 CG C:ARG220 4.9 64.7 1.0

Chlorine binding site 10 out of 51 in the Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Pseudomonas Aeruginosa Lpxa in Complex with Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:46.5 occ:1.00 CL1 D:VFT301 0.0 46.5 1.0 C2 D:VFT301 1.7 36.0 1.0 C3 D:VFT301 2.6 38.5 1.0 C7 D:VFT301 2.7 36.0 1.0 S8 D:VFT301 3.0 37.2 1.0 CA D:GLY151 3.7 30.2 1.0 CB E:ALA136 3.8 33.9 1.0 CD1 D:TYR152 3.9 28.6 1.0 C4 D:VFT301 3.9 37.0 1.0 C6 D:VFT301 4.0 36.1 1.0 CD2 E:LEU154 4.2 33.5 1.0 CE1 D:TYR152 4.3 29.2 1.0 SD D:MET169 4.3 44.1 1.0 C D:GLY151 4.3 30.3 1.0 CB E:LEU154 4.4 32.8 1.0 C5 D:VFT301 4.4 36.4 1.0 N D:GLY151 4.5 30.7 1.0 CB D:MET169 4.6 38.3 1.0 O D:GLY151 4.6 29.7 1.0 O E:ALA136 4.6 32.9 1.0 CG E:LEU154 4.7 33.2 1.0 C9 D:VFT301 4.7 39.3 1.0 CD1 E:LEU154 4.8 33.7 1.0 CB E:ALA138 4.9 33.0 1.0 CA E:LEU154 4.9 31.9 1.0 CG D:TYR152 4.9 28.6 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