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PDB 6w29-6wjy »
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Fluorine in PDB 6waa: K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
Enzymatic activity of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
All present enzymatic activity of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One):
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 Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One), PDB code: 6waa
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) | 82.08 / 3.20 |
| Space group | P 1 21 1 |
| Cell size a, b, c (Å), α, β, γ (°) | 94.590, 157.481, 144.060, 90.00, 94.93, 90.00 |
| R / Rfree (%) | 27.4 / 30.1 |
Other elements in 6waa:
The structure of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) also contains other interesting chemical elements:
| Magnesium | (Mg) | 11 atoms |
| Chlorine | (Cl) | 2 atoms |
Fluorine Binding Sites:
The binding sites of Fluorine atom in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
(pdb code 6waa). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One), PDB code: 6waa:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;
In total 8 binding sites of Fluorine where determined in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One), PDB code: 6waa:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;
Fluorine binding site 1 out of 8 in 6waa
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Fluorine Binding Sites List in 6waa
Fluorine binding site 1 out
of 8 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
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 Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) within 5.0Å range:
|
Fluorine binding site 2 out of 8 in 6waa
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Fluorine Binding Sites List in 6waa
Fluorine binding site 2 out
of 8 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
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 Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) within 5.0Å range:
|
Fluorine binding site 3 out of 8 in 6waa
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Fluorine Binding Sites List in 6waa
Fluorine binding site 3 out
of 8 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
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 Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) within 5.0Å range:
|
Fluorine binding site 4 out of 8 in 6waa
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Fluorine Binding Sites List in 6waa
Fluorine binding site 4 out
of 8 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
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 Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) within 5.0Å range:
|
Fluorine binding site 5 out of 8 in 6waa
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Fluorine Binding Sites List in 6waa
Fluorine binding site 5 out
of 8 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
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 5 of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) within 5.0Å range:
|
Fluorine binding site 6 out of 8 in 6waa
Go back to
Fluorine Binding Sites List in 6waa
Fluorine binding site 6 out
of 8 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
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 6 of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) within 5.0Å range:
|
Fluorine binding site 7 out of 8 in 6waa
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Fluorine Binding Sites List in 6waa
Fluorine binding site 7 out
of 8 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
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 7 of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) within 5.0Å range:
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Fluorine binding site 8 out of 8 in 6waa
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Fluorine Binding Sites List in 6waa
Fluorine binding site 8 out
of 8 in the K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One)
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 8 of K. Pneumoniae Topoisomerase IV (Pare-Parc) in Complex with Dna and Compound 34 (7-[(1S,5R)-1-Amino-3-Azabicyclo[3.1.0]Hexan-3-Yl]-4- (Aminomethyl)-1-Cyclopropyl-3,6-Difluoro-8-Methylquinolin-2(1H)-One) within 5.0Å range:
|
Reference:
C.K.Skepper,
D.Armstrong,
C.J.Balibar,
D.Bauer,
C.Bellamacina,
B.M.Benton,
D.Bussiere,
G.De Pascale,
J.De Vicente,
C.R.Dean,
B.Dhumale,
L.M.Fisher,
J.Fuller,
M.Fulsunder,
L.M.Holder,
C.Hu,
B.Kantariya,
G.Lapointe,
J.A.Leeds,
X.Li,
P.Lu,
A.Lvov,
S.Ma,
S.Madhavan,
S.Malekar,
D.Mckenney,
W.Mergo,
L.Metzger,
H.E.Moser,
D.Mutnick,
J.Noeske,
C.Osborne,
A.Patel,
D.Patel,
T.Patel,
K.Prajapati,
K.R.Prosen,
F.Reck,
D.L.Richie,
A.Rico,
M.R.Sanderson,
S.Satasia,
W.S.Sawyer,
J.Selvarajah,
N.Shah,
K.Shanghavi,
W.Shu,
K.V.Thompson,
M.Traebert,
A.Vala,
L.Vala,
D.A.Veselkov,
J.Vo,
M.Wang,
M.Widya,
S.L.Williams,
Y.Xu,
Q.Yue,
R.Zang,
B.Zhou,
A.Rivkin.
Topoisomerase Inhibitors Addressing Fluoroquinolone Resistance in Gram-Negative Bacteria. J.Med.Chem. V. 63 7773 2020.
ISSN: ISSN 0022-2623
PubMed: 32634310
DOI: 10.1021/ACS.JMEDCHEM.0C00347
Page generated: Fri Aug 2 03:40:00 2024
ISSN: ISSN 0022-2623
PubMed: 32634310
DOI: 10.1021/ACS.JMEDCHEM.0C00347
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