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Fluorine in PDB 7fvs: Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One

Enzymatic activity of Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One

All present enzymatic activity of Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One:
5.6.2.2;

Protein crystallography data

The structure of Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One, PDB code: 7fvs was solved by B.Xu, J.Benz, J.G.Cumming, L.Kreis, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 80.47 / 2.16
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 92.915, 92.915, 407.576, 90, 90, 120
R / Rfree (%) 18.5 / 22.1

Other elements in 7fvs:

The structure of Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Manganese (Mn) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One (pdb code 7fvs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One, PDB code: 7fvs:

Fluorine binding site 1 out of 1 in 7fvs

Go back to Fluorine Binding Sites List in 7fvs
Fluorine binding site 1 out of 1 in the Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of S. Aureus Gyrase in Complex with 4-[[1-[(1- Chloro-6,7-Dihydro-5H-Cyclopenta[C]Pyridin-6-Yl)Methyl]Azetidin-3- Yl]Methylamino]-6-Fluorochromen-2-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1504

b:32.1
occ:1.00
 F27 B:61I1504 0.0 32.1 1.0
C26 B:61I1504 1.3 31.0 1.0
C28 B:61I1504 2.3 30.3 1.0
C25 B:61I1504 2.3 33.5 1.0
CB B:ALA1068 3.1 28.6 1.0
C29 B:61I1504 3.5 30.3 1.0
C24 B:61I1504 3.6 33.5 1.0
CE A:MET1075 3.8 30.9 1.0
CA B:ALA1068 4.0 29.4 1.0
C23 B:61I1504 4.0 31.0 1.0
CA A:GLY1072 4.1 28.3 1.0
CG1 A:VAL1071 4.2 28.2 1.0
CB A:ASP1083 4.2 31.0 1.0
N A:GLY1072 4.3 27.6 1.0
O B:ALA1068 4.3 30.2 1.0
SD A:MET1075 4.3 39.6 1.0
OD2 A:ASP1083 4.4 36.7 1.0
C B:ALA1068 4.4 28.0 1.0
SD B:MET1121 4.4 32.3 1.0
CG A:ASP1083 4.6 34.9 1.0
CG B:MET1121 4.7 30.6 1.0
C A:VAL1071 4.8 27.0 1.0
C18 B:61I1504 4.9 35.9 1.0
O A:ALA1068 4.9 31.0 1.0

Reference:

J.G.Cumming, C.Kramer, H.Kuehne, M.G.Rudolph. Crystal Structure of A S. Aureus Gyrase Complex Acs Med.Chem.Lett. 2023.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.3C00187
Page generated: Fri Aug 2 07:14:34 2024

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