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Fluorine in PDB 4ugl: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine:
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine, PDB code: 4ugl was solved by J.K.Holden, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.89 / 1.82
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.741, 94.780, 63.065, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 20.4

Other elements in 4ugl:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine also contains other interesting chemical elements:

Iron (Fe) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine (pdb code 4ugl). 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 Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine, PDB code: 4ugl:

Fluorine binding site 1 out of 1 in 4ugl

Go back to Fluorine Binding Sites List in 4ugl
Fluorine binding site 1 out of 1 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)-5-Fluorophenyl)-N1- Cyclopropyl-N2-Methylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:88.7
occ:1.00
 F13 A:S90904 0.0 88.7 1.0
C13 A:S90904 1.3 87.0 1.0
C14 A:S90904 2.4 86.6 1.0
C12 A:S90904 2.4 84.2 1.0
C3D A:HEM901 3.0 29.8 1.0
C2D A:HEM901 3.0 30.8 1.0
CBD A:HEM901 3.1 36.8 1.0
CZ A:PHE235 3.4 28.9 1.0
CAD A:HEM901 3.4 32.7 1.0
CMD A:HEM901 3.5 29.3 1.0
C4D A:HEM901 3.5 32.4 1.0
C1D A:HEM901 3.6 31.0 1.0
CE1 A:PHE235 3.6 28.8 1.0
CG1 A:ILE218 3.6 30.9 1.0
C11 A:S90904 3.6 80.3 1.0
C15 A:S90904 3.6 84.9 1.0
SD A:MET221 3.8 33.0 1.0
ND A:HEM901 3.8 31.9 1.0
CG2 A:ILE218 4.1 28.1 1.0
C16 A:S90904 4.1 82.0 1.0
CB A:ILE218 4.2 28.0 1.0
CHA A:HEM901 4.3 32.9 1.0
CGD A:HEM901 4.3 37.4 1.0
CHD A:HEM901 4.3 29.3 1.0
CD1 A:ILE218 4.3 33.8 1.0
C05 A:S90904 4.4 57.3 1.0
O1D A:HEM901 4.5 38.0 1.0
N17 A:S90904 4.7 86.7 1.0
CE2 A:PHE235 4.7 29.2 1.0
C09 A:S90904 4.8 73.9 1.0
C21 A:S90904 4.8 87.0 1.0
C07 A:S90904 4.9 50.4 1.0
CD1 A:PHE235 5.0 28.7 1.0
CE A:MET221 5.0 34.0 1.0

Reference:

J.K.Holden, D.Dejam, M.C.Lewis, H.Huang, S.Kang, Q.Jing, F.Xue, R.B.Silverman, T.L.Poulos. Inhibitor Bound Crystal Structures of Bacterial Nitric Oxide Synthase. Biochemistry V. 54 4075 2015.
ISSN: ISSN 0006-2960
PubMed: 26062720
DOI: 10.1021/ACS.BIOCHEM.5B00431
Page generated: Thu Aug 1 06:00:33 2024

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