Fluorine in PDB 7lhz: K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25)
Enzymatic activity of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25)
All present enzymatic activity of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25):
5.6.2.2;
5.6.2.2;
Protein crystallography data
The structure of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25), PDB code: 7lhz
was solved by
J.Noeske,
W.Shu,
C.Bellamacina,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
| Resolution Low / High (Å) | 46.92 / 3.30 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 94.185, 159.818, 144.059, 90, 94.94, 90 |
| R / Rfree (%) | 28.3 / 30.8 |
Other elements in 7lhz:
The structure of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25) also contains other interesting chemical elements:
| Magnesium | (Mg) | 4 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25)
(pdb code 7lhz). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25), PDB code: 7lhz:
Jump to Fluorine binding site number: 1; 2; 3; 4;
In total 4 binding sites of Fluorine where determined in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25), PDB code: 7lhz:
Jump to Fluorine binding site number: 1; 2; 3; 4;
Fluorine binding site 1 out of 4 in 7lhz
Go back to
Fluorine Binding Sites List in 7lhz
Fluorine binding site 1 out
of 4 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 1 of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25) within 5.0Å range:
|
Fluorine binding site 2 out of 4 in 7lhz
Go back to
Fluorine Binding Sites List in 7lhz
Fluorine binding site 2 out
of 4 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 2 of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25) within 5.0Å range:
|
Fluorine binding site 3 out of 4 in 7lhz
Go back to
Fluorine Binding Sites List in 7lhz
Fluorine binding site 3 out
of 4 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 3 of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25) within 5.0Å range:
|
Fluorine binding site 4 out of 4 in 7lhz
Go back to
Fluorine Binding Sites List in 7lhz
Fluorine binding site 4 out
of 4 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25)
Mono view
Stereo pair view
Mono view
Stereo pair view
A full contact list of Fluorine with other atoms in the F binding
site number 4 of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and (3S)-10-[(3R)-3-(1-Aminocyclopropyl)Pyrrolidin-1-Yl]-9-Fluoro-3- Methyl-5-Oxo-2,3-Dihydro-5H-[1,4]Oxazino[2,3,4-Ij]Quinoline-6- Carboxylic Acid (Compound 25) within 5.0Å range:
|
Reference:
G.Lapointe,
C.K.Skepper,
L.M.Holder,
D.Armstrong,
C.Bellamacina,
J.Blais,
D.Bussiere,
J.Bian,
C.Cepura,
H.Chan,
C.R.Dean,
G.De Pascale,
B.Dhumale,
L.M.Fisher,
M.Fulsunder,
B.Kantariya,
J.Kim,
S.King,
L.Kossy,
U.Kulkarni,
J.Lakshman,
J.A.Leeds,
X.Ling,
A.Lvov,
S.Ma,
S.Malekar,
D.Mckenney,
W.Mergo,
L.Metzger,
K.Mhaske,
H.E.Moser,
M.Mostafavi,
S.Namballa,
J.Noeske,
C.Osborne,
A.Patel,
D.Patel,
T.Patel,
P.Piechon,
V.Polyakov,
K.Prajapati,
K.R.Prosen,
F.Reck,
D.L.Richie,
M.R.Sanderson,
S.Satasia,
B.Savani,
J.Selvarajah,
V.Sethuraman,
W.Shu,
K.Tashiro,
K.V.Thompson,
K.Vaarla,
L.Vala,
D.A.Veselkov,
J.Vo,
B.Vora,
T.Wagner,
L.Wedel,
S.L.Williams,
S.Yendluri,
Q.Yue,
A.Yifru,
Y.Zhang,
A.Rivkin.
Discovery and Optimization of Dna Gyrase and Topoisomerase IV Inhibitors with Potent Activity Against Fluoroquinolone-Resistant Gram-Positive Bacteria. J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
PubMed: 33929852
DOI: 10.1021/ACS.JMEDCHEM.1C00375
Page generated: Fri Aug 2 08:53:36 2024
ISSN: ISSN 0022-2623
PubMed: 33929852
DOI: 10.1021/ACS.JMEDCHEM.1C00375
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