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

Enzymatic activity of 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;

Protein crystallography data

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

Chlorine Binding Sites:

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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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 7oka

Go back to Chlorine Binding Sites List in 7oka
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

Reference:

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
Page generated: Fri Nov 5 12:37:13 2021

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy