Chlorine in PDB 6m1s: The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O

Enzymatic activity of The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O

All present enzymatic activity of The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O:
5.6.2.2;

Protein crystallography data

The structure of The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O, PDB code: 6m1s was solved by Z.H.Xu, Z.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.07 / 2.25
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 107.694, 46.928, 89.862, 90.00, 90.00, 90.00
R / Rfree (%) 20.3 / 26.2

Other elements in 6m1s:

The structure of The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O also contains other interesting chemical elements:

Fluorine (F) 8 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O (pdb code 6m1s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O, PDB code: 6m1s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6m1s

Go back to Chlorine Binding Sites List in 6m1s
Chlorine binding site 1 out of 3 in the The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl301

b:53.3
occ:1.00
OG B:SER174 3.0 41.8 1.0
NE2 B:HIS149 3.3 51.6 1.0
ND1 B:HIS130 3.4 41.9 1.0
CE1 B:HIS149 3.5 47.1 1.0
CD B:PRO175 3.7 42.5 1.0
CB B:SER174 4.1 35.7 1.0
CB B:HIS130 4.2 36.7 1.0
CG B:HIS130 4.2 37.5 1.0
CB B:GLU176 4.3 63.7 1.0
CE1 B:HIS130 4.3 45.1 1.0
N B:GLU176 4.4 52.7 1.0
N B:PRO175 4.4 32.2 1.0
CA B:SER174 4.4 39.2 1.0
CA B:HIS130 4.5 34.5 1.0
CD2 B:HIS149 4.6 57.3 1.0
CG B:PRO175 4.7 49.2 1.0
ND1 B:HIS149 4.8 44.9 1.0
C B:SER174 4.8 39.7 1.0
CA B:GLU176 5.0 57.8 1.0

Chlorine binding site 2 out of 3 in 6m1s

Go back to Chlorine Binding Sites List in 6m1s
Chlorine binding site 2 out of 3 in the The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl302

b:50.5
occ:1.00
N B:TRP185 3.7 26.8 1.0
OG B:SER184 3.7 30.9 1.0
OD1 B:ASP186 3.8 59.2 1.0
CA B:SER184 3.9 31.5 1.0
CE1 B:HIS182 4.1 59.4 1.0
CB B:SER184 4.1 27.6 1.0
C B:SER184 4.3 36.8 1.0
CB B:TRP185 4.3 27.5 1.0
N B:ASP186 4.3 27.4 1.0
CA B:TRP185 4.5 26.5 1.0
CG B:ASP186 4.7 63.2 1.0
O B:PHE183 4.8 34.9 1.0
NE2 B:HIS182 4.9 61.1 1.0
CB B:ASP186 5.0 50.7 1.0
C B:TRP185 5.0 33.9 1.0

Chlorine binding site 3 out of 3 in 6m1s

Go back to Chlorine Binding Sites List in 6m1s
Chlorine binding site 3 out of 3 in the The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Dna Gyrase B Atp Binding Domain of Pseudomonas Aeruginosa in Complex with Compound 12O within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:57.2
occ:1.00
N B:GLY26 3.3 47.4 1.0
CA B:GLY26 3.7 53.0 1.0
CD B:PRO25 3.8 41.4 1.0
N B:PRO25 4.1 37.5 1.0
C B:ARG24 4.2 40.7 1.0
CG B:PRO25 4.3 36.6 1.0
CA B:ARG24 4.3 49.2 1.0
C B:PRO25 4.5 35.9 1.0
N B:MET27 4.5 48.9 1.0
C B:GLY26 4.6 46.3 1.0
O B:ARG24 4.8 38.3 1.0
CA B:PRO25 4.8 33.0 1.0
CB B:ARG24 4.9 51.5 1.0

Reference:

Y.Hu, H.Shi, M.Zhou, Q.Ren, W.Zhu, W.Zhang, Z.Zhang, C.Zhou, Y.Liu, X.Ding, H.C.Shen, S.F.Yan, F.Dey, W.Wu, G.Zhai, Z.Zhou, Z.Xu, Y.Ji, H.Lv, T.Jiang, W.Wang, Y.Xu, M.Vercruysse, X.Yao, Y.Mao, X.Yu, K.Bradley, X.Tan. Discovery of Pyrido[2,3-B]Indole Derivatives with Gram-Negative Activity Targeting Both Dna Gyrase and Topoisomerase IV. J.Med.Chem. V. 63 9623 2020.
ISSN: ISSN 0022-2623
PubMed: 32787097
DOI: 10.1021/ACS.JMEDCHEM.0C00768
Page generated: Sat Dec 12 13:19:16 2020

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