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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;

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;

Fluorine binding site 1 out of 8 in 6waa

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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

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:
probe atom residue distance (Å) B Occ
J:F101

b:78.7
occ:1.00
 F J:TNJ101 0.0 78.7 1.0
C3 J:TNJ101 1.3 77.9 1.0
C4 J:TNJ101 2.3 79.3 1.0
C2 J:TNJ101 2.4 76.0 1.0
C14 J:TNJ101 2.8 76.0 1.0
N2 J:TNJ101 2.9 74.8 1.0
N3 J:DC15 3.0 90.0 1.0
C5 J:DA16 3.1 82.5 1.0
C2 J:DC15 3.1 89.6 1.0
N7 J:DA16 3.1 87.0 1.0
C4 J:DC15 3.2 92.5 1.0
H2' J:DC15 3.4 99.2 1.0
N1 J:DC15 3.4 91.1 1.0
C6 J:DA16 3.5 81.2 1.0
C8 J:DA16 3.5 85.4 1.0
C4 J:DA16 3.6 79.3 1.0
C5 J:DC15 3.6 95.0 1.0
C5 J:TNJ101 3.6 79.1 1.0
C6 J:DC15 3.6 93.8 1.0
O2 J:DC15 3.6 88.3 1.0
C1 J:TNJ101 3.6 75.8 1.0
C18 J:TNJ101 3.8 73.4 1.0
N9 J:DA16 3.8 80.9 1.0
H62 J:DA16 3.8 90.3 1.0
N6 J:DA16 3.9 84.2 1.0
N4 J:DC15 3.9 93.0 1.0
H8 J:DA16 4.0 94.3 1.0
C15 J:TNJ101 4.0 74.6 1.0
H42 J:DC15 4.1 96.7 1.0
C13 J:TNJ101 4.1 77.4 1.0
H5 J:DC15 4.1 95.0 1.0
N1 J:DA16 4.2 77.0 1.0
C2' J:DC15 4.2 85.8 1.0
H1 K:DG12 4.2 97.0 1.0
H6 J:DC15 4.2 96.4 1.0
N3 J:DA16 4.3 76.2 1.0
C1' J:DC15 4.3 90.3 1.0
H41 J:DC15 4.4 96.7 1.0
H22 K:DG12 4.5 0.3 1.0
H61 J:DA16 4.5 90.3 1.0
C2 J:DA16 4.5 75.3 1.0
C17 J:TNJ101 4.5 72.9 1.0
N1 K:DG12 4.7 0.6 1.0
H1' J:DC15 4.7 0.2 1.0
O4' J:DA16 4.7 81.2 1.0
H3' J:DC15 4.7 99.5 1.0
C J:TNJ101 4.8 75.5 1.0
H2'' J:DC15 4.8 99.2 1.0
C6 J:TNJ101 4.8 81.0 1.0
C1' J:DA16 4.9 78.9 1.0
N2 K:DG12 4.9 0.8 1.0
C7 J:TNJ101 5.0 83.1 1.0

Fluorine binding site 2 out of 8 in 6waa

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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

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:
probe atom residue distance (Å) B Occ
J:F101

b:83.4
occ:1.00
 F1 J:TNJ101 0.0 83.4 1.0
C8 J:TNJ101 1.3 81.2 1.0
C9 J:TNJ101 2.3 80.5 1.0
C6 J:TNJ101 2.4 81.0 1.0
HB2 B:SER1080 2.5 71.5 1.0
HG B:SER1080 2.5 75.3 1.0
O J:TNJ101 2.7 81.8 1.0
C7 J:TNJ101 3.0 83.1 1.0
OG B:SER1080 3.0 65.7 1.0
CB B:SER1080 3.1 64.1 1.0
HB3 B:SER1080 3.4 71.5 1.0
N J:TNJ101 3.4 83.7 1.0
H72 I:DT11 3.4 53.0 1.0
N7 K:DG12 3.4 96.7 1.0
N1 J:TNJ101 3.6 78.4 1.0
C5 J:TNJ101 3.7 79.1 1.0
H73 I:DT11 3.8 53.0 1.0
O6 K:DG12 4.0 1.0 1.0
O4 I:DT11 4.0 73.9 1.0
C7 I:DT11 4.0 64.5 1.0
C5 K:DG12 4.1 98.9 1.0
C13 J:TNJ101 4.1 77.4 1.0
H B:SER1080 4.2 67.0 1.0
C8 K:DG12 4.3 95.5 1.0
C6 K:DG12 4.3 0.3 1.0
H8 K:DG12 4.4 87.8 1.0
CA B:SER1080 4.5 63.9 1.0
HH12 D:ARG1119 4.5 0.9 1.0
C4 I:DT11 4.6 73.3 1.0
C5 I:DT11 4.6 68.8 1.0
C10 J:TNJ101 4.7 77.6 1.0
H B:ALA1081 4.7 59.3 1.0
N B:SER1080 4.8 62.8 1.0
C11 J:TNJ101 4.8 78.3 1.0
C4 J:TNJ101 4.8 79.3 1.0
H71 I:DT11 4.9 53.0 1.0

Fluorine binding site 3 out of 8 in 6waa

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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

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:
probe atom residue distance (Å) B Occ
J:F102

b:0.7
occ:1.00
 F J:TNJ102 0.0 0.7 1.0
C3 J:TNJ102 1.3 0.5 1.0
C4 J:TNJ102 2.3 0.4 1.0
C2 J:TNJ102 2.4 0.4 1.0
C14 J:TNJ102 2.8 0.8 1.0
N2 J:TNJ102 2.9 0.6 1.0
C5 K:DA16 3.1 0.2 1.0
H2' K:DC15 3.3 0.8 1.0
N7 K:DA16 3.3 0.3 1.0
C4 K:DA16 3.3 0.4 1.0
C8 K:DA16 3.5 0.4 1.0
C6 K:DA16 3.5 0.5 1.0
N9 K:DA16 3.6 0.5 1.0
C5 J:TNJ102 3.6 0.2 1.0
C18 J:TNJ102 3.6 0.7 1.0
C1 J:TNJ102 3.6 0.2 1.0
C2 K:DC15 3.7 0.9 1.0
N3 K:DC15 3.7 0.5 1.0
C15 J:TNJ102 3.8 0.9 1.0
N1 K:DC15 3.9 0.7 1.0
N3 K:DA16 3.9 0.7 1.0
O2 K:DC15 4.0 0.2 1.0
C4 K:DC15 4.0 0.6 1.0
H8 K:DA16 4.0 0.6 1.0
N1 K:DA16 4.1 0.8 1.0
C13 J:TNJ102 4.1 0.1 1.0
N6 K:DA16 4.1 0.4 1.0
C17 J:TNJ102 4.2 0.9 1.0
C2 K:DA16 4.2 0.8 1.0
C2' K:DC15 4.2 0.9 1.0
H62 K:DA16 4.2 0.1 1.0
C6 K:DC15 4.2 0.4 1.0
O4' K:DA16 4.2 0.9 1.0
C5 K:DC15 4.3 0.1 1.0
C1' K:DA16 4.5 0.2 1.0
C1' K:DC15 4.6 0.8 1.0
H2'' K:DC15 4.7 0.8 1.0
H61 K:DA16 4.7 0.1 1.0
N4 K:DC15 4.7 0.5 1.0
H6 K:DC15 4.7 0.8 1.0
H1 J:DG12 4.7 0.2 1.0
C J:TNJ102 4.8 0.1 1.0
H1' K:DA16 4.8 0.1 1.0
C6 J:TNJ102 4.8 0.0 1.0
H22 J:DG12 4.8 0.2 1.0
H3' K:DC15 4.8 0.0 1.0
H5 K:DC15 4.8 0.1 1.0
H2 K:DA16 4.9 0.2 1.0
H1' K:DC15 4.9 0.4 1.0
H42 K:DC15 4.9 0.2 1.0
N3 J:TNJ102 4.9 0.1 1.0
C7 J:TNJ102 5.0 0.1 1.0

Fluorine binding site 4 out of 8 in 6waa

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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

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:
probe atom residue distance (Å) B Occ
J:F102

b:0.7
occ:1.00
 F1 J:TNJ102 0.0 0.7 1.0
C8 J:TNJ102 1.3 0.8 1.0
HG D:SER1080 2.2 0.9 1.0
C9 J:TNJ102 2.3 0.7 1.0
C6 J:TNJ102 2.4 0.0 1.0
O J:TNJ102 2.7 0.6 1.0
HB2 D:SER1080 2.8 0.7 1.0
OG D:SER1080 2.8 95.4 1.0
C7 J:TNJ102 3.0 0.1 1.0
CB D:SER1080 3.2 94.9 1.0
N7 J:DG12 3.2 1.0 1.0
N J:TNJ102 3.3 0.1 1.0
HB3 D:SER1080 3.5 0.7 1.0
N1 J:TNJ102 3.6 0.9 1.0
C5 J:TNJ102 3.7 0.2 1.0
O6 J:DG12 3.7 99.9 1.0
C5 J:DG12 3.8 0.5 1.0
C6 J:DG12 4.0 0.9 1.0
C8 J:DG12 4.1 0.8 1.0
C13 J:TNJ102 4.1 0.1 1.0
H D:SER1080 4.3 93.4 1.0
H8 J:DG12 4.4 1.0 1.0
O4 L:DT11 4.5 0.8 1.0
H72 L:DT11 4.6 99.7 1.0
CA D:SER1080 4.6 93.5 1.0
C10 J:TNJ102 4.7 0.8 1.0
H42 K:DC15 4.8 0.2 1.0
C4 J:TNJ102 4.8 0.4 1.0
N D:SER1080 4.9 93.0 1.0
C4 J:DG12 4.9 0.4 1.0
C11 J:TNJ102 4.9 0.7 1.0
H73 L:DT11 5.0 99.7 1.0
OD1 D:ASP1079 5.0 93.4 1.0

Fluorine binding site 5 out of 8 in 6waa

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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

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:
probe atom residue distance (Å) B Occ
N:F101

b:0.8
occ:1.00
 F N:TNJ101 0.0 0.8 1.0
C3 N:TNJ101 1.3 1.0 1.0
C4 N:TNJ101 2.3 99.2 1.0
C2 N:TNJ101 2.4 0.1 1.0
C14 N:TNJ101 2.8 0.5 1.0
N2 N:TNJ101 2.9 0.6 1.0
C5 O:DA16 3.0 0.2 1.0
N7 O:DA16 3.2 0.4 1.0
C6 O:DA16 3.4 0.7 1.0
N3 O:DC15 3.4 0.2 1.0
C4 O:DA16 3.5 0.8 1.0
C4 O:DC15 3.5 0.2 1.0
C5 N:TNJ101 3.6 96.4 1.0
C2 O:DC15 3.6 0.1 1.0
C8 O:DA16 3.6 0.6 1.0
C1 N:TNJ101 3.6 98.6 1.0
H2' O:DC15 3.7 0.9 1.0
N9 O:DA16 3.8 0.4 1.0
N6 O:DA16 3.8 0.9 1.0
C18 N:TNJ101 3.8 0.0 1.0
H62 O:DA16 3.8 92.7 1.0
C5 O:DC15 3.9 0.6 1.0
N1 O:DC15 3.9 0.1 1.0
N1 O:DA16 4.0 0.0 1.0
N4 O:DC15 4.0 0.3 1.0
C6 O:DC15 4.0 0.6 1.0
C13 N:TNJ101 4.1 95.7 1.0
N3 O:DA16 4.1 0.5 1.0
C15 N:TNJ101 4.1 0.2 1.0
O2 O:DC15 4.2 0.5 1.0
H8 O:DA16 4.2 0.7 1.0
H1 N:DG12 4.2 0.8 1.0
H42 O:DC15 4.2 0.2 1.0
C2 O:DA16 4.3 99.1 1.0
H61 O:DA16 4.4 92.7 1.0
H5 O:DC15 4.4 0.0 1.0
H22 N:DG12 4.4 0.2 1.0
H41 O:DC15 4.5 0.2 1.0
C17 N:TNJ101 4.6 0.5 1.0
H6 O:DC15 4.6 0.4 1.0
C2' O:DC15 4.6 0.0 1.0
N1 N:DG12 4.6 0.1 1.0
O4' O:DA16 4.7 0.8 1.0
C6 N:TNJ101 4.8 95.8 1.0
C N:TNJ101 4.8 99.2 1.0
C1' O:DA16 4.8 0.8 1.0
C1' O:DC15 4.8 0.0 1.0
N2 N:DG12 4.9 98.9 1.0
H2 O:DA16 5.0 90.4 1.0
C7 N:TNJ101 5.0 98.0 1.0

Fluorine binding site 6 out of 8 in 6waa

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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

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:
probe atom residue distance (Å) B Occ
N:F101

b:96.3
occ:1.00
 F1 N:TNJ101 0.0 96.3 1.0
C8 N:TNJ101 1.3 94.7 1.0
HG H:SER1080 2.3 0.5 1.0
C9 N:TNJ101 2.3 93.2 1.0
C6 N:TNJ101 2.4 95.8 1.0
HB2 H:SER1080 2.6 98.6 1.0
O N:TNJ101 2.7 93.0 1.0
OG H:SER1080 2.8 74.5 1.0
C7 N:TNJ101 3.0 98.0 1.0
CB H:SER1080 3.2 72.8 1.0
N7 N:DG12 3.3 0.1 1.0
N1 N:TNJ101 3.6 93.5 1.0
HB3 H:SER1080 3.6 98.6 1.0
C5 N:TNJ101 3.7 96.4 1.0
N N:TNJ101 3.8 98.5 1.0
H H:SER1080 3.9 87.2 1.0
C5 N:DG12 3.9 0.4 1.0
C8 N:DG12 3.9 0.6 1.0
H72 P:DT11 4.0 0.1 1.0
HH12 F:ARG1119 4.1 0.5 1.0
H8 N:DG12 4.1 0.4 1.0
C13 N:TNJ101 4.1 95.7 1.0
O6 N:DG12 4.2 0.8 1.0
C6 N:DG12 4.3 0.4 1.0
CA H:SER1080 4.5 72.2 1.0
OD1 H:ASP1079 4.5 73.2 1.0
N H:SER1080 4.6 73.2 1.0
C10 N:TNJ101 4.6 93.0 1.0
C11 N:TNJ101 4.6 92.1 1.0
H73 P:DT11 4.6 0.1 1.0
C7 P:DT11 4.7 91.2 1.0
O4 P:DT11 4.8 97.3 1.0
H H:ALA1081 4.8 84.7 1.0
C4 N:TNJ101 4.8 99.2 1.0
C4 N:DG12 4.9 0.9 1.0
N9 N:DG12 4.9 0.3 1.0
NH1 F:ARG1119 4.9 78.1 1.0
HH22 F:ARG1119 5.0 0.1 1.0

Fluorine binding site 7 out of 8 in 6waa

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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

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:
probe atom residue distance (Å) B Occ
N:F102

b:81.5
occ:1.00
 F N:TNJ102 0.0 81.5 1.0
C3 N:TNJ102 1.3 80.2 1.0
C4 N:TNJ102 2.3 78.8 1.0
C2 N:TNJ102 2.4 80.4 1.0
C14 N:TNJ102 2.8 83.1 1.0
N2 N:TNJ102 2.9 81.8 1.0
H2' N:DC15 3.0 96.3 1.0
C5 N:DA16 3.0 76.7 1.0
N7 N:DA16 3.1 80.6 1.0
C8 N:DA16 3.3 79.2 1.0
C4 N:DA16 3.3 73.9 1.0
C2 N:DC15 3.4 88.3 1.0
N9 N:DA16 3.5 75.2 1.0
N3 N:DC15 3.5 88.7 1.0
N1 N:DC15 3.6 89.1 1.0
C6 N:DA16 3.6 75.7 1.0
C5 N:TNJ102 3.6 77.6 1.0
C1 N:TNJ102 3.6 79.2 1.0
C18 N:TNJ102 3.7 82.8 1.0
C4 N:DC15 3.8 90.3 1.0
H8 N:DA16 3.8 77.0 1.0
O2 N:DC15 3.8 87.6 1.0
C6 N:DC15 3.8 91.1 1.0
C15 N:TNJ102 3.9 84.9 1.0
C2' N:DC15 3.9 82.5 1.0
C5 N:DC15 4.0 92.2 1.0
N3 N:DA16 4.1 71.8 1.0
H62 N:DA16 4.1 77.3 1.0
C13 N:TNJ102 4.1 77.9 1.0
N6 N:DA16 4.1 78.2 1.0
O4' N:DA16 4.2 75.8 1.0
N1 N:DA16 4.2 72.8 1.0
C1' N:DC15 4.3 88.0 1.0
C17 N:TNJ102 4.3 84.7 1.0
H6 N:DC15 4.4 0.3 1.0
C2 N:DA16 4.4 71.6 1.0
H2'' N:DC15 4.4 96.3 1.0
C1' N:DA16 4.5 73.5 1.0
H1 O:DG12 4.5 0.4 1.0
N4 N:DC15 4.5 90.4 1.0
H5 N:DC15 4.5 0.3 1.0
H3' N:DC15 4.6 0.8 1.0
H1' N:DC15 4.6 0.5 1.0
H22 O:DG12 4.7 0.2 1.0
H61 N:DA16 4.7 77.3 1.0
H42 N:DC15 4.8 0.2 1.0
C N:TNJ102 4.8 79.5 1.0
C6 N:TNJ102 4.8 76.3 1.0
H1' N:DA16 4.8 82.1 1.0
C3' N:DC15 4.9 84.0 1.0
C7 N:TNJ102 5.0 76.1 1.0
H41 N:DC15 5.0 0.2 1.0
N1 O:DG12 5.0 93.1 1.0

Fluorine binding site 8 out of 8 in 6waa

Go back to 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

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:
probe atom residue distance (Å) B Occ
N:F102

b:74.5
occ:1.00
 F1 N:TNJ102 0.0 74.5 1.0
C8 N:TNJ102 1.3 75.5 1.0
C9 N:TNJ102 2.3 75.9 1.0
C6 N:TNJ102 2.3 76.3 1.0
HB2 F:SER1080 2.5 76.3 1.0
O N:TNJ102 2.7 75.5 1.0
HG F:SER1080 2.9 76.7 1.0
C7 N:TNJ102 2.9 76.1 1.0
N N:TNJ102 3.0 75.6 1.0
CB F:SER1080 3.1 59.2 1.0
HB3 F:SER1080 3.1 76.3 1.0
OG F:SER1080 3.3 61.9 1.0
N1 N:TNJ102 3.6 77.1 1.0
C5 N:TNJ102 3.6 77.6 1.0
O4 M:DT11 3.6 84.8 1.0
O6 O:DG12 3.7 87.6 1.0
N7 O:DG12 3.9 85.0 1.0
H73 M:DT11 3.9 60.9 1.0
H72 M:DT11 3.9 60.9 1.0
C13 N:TNJ102 4.1 77.9 1.0
C6 O:DG12 4.3 89.2 1.0
C7 M:DT11 4.3 73.8 1.0
C5 O:DG12 4.4 88.1 1.0
C4 M:DT11 4.4 79.4 1.0
CA F:SER1080 4.5 58.7 1.0
H F:ALA1081 4.6 65.6 1.0
H F:SER1080 4.6 74.7 1.0
HH12 H:ARG1119 4.7 0.9 1.0
C10 N:TNJ102 4.7 77.6 1.0
H61 N:DA16 4.7 77.3 1.0
C5 M:DT11 4.8 74.0 1.0
H42 N:DC15 4.8 0.2 1.0
C4 N:TNJ102 4.8 78.8 1.0
N F:ALA1081 4.9 55.3 1.0
C8 O:DG12 4.9 86.0 1.0
C11 N:TNJ102 4.9 77.4 1.0
C F:SER1080 5.0 56.1 1.0

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

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