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Fluorine in PDB 5g68: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine:
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine, PDB code: 5g68 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) 34.28 / 1.63
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.350, 94.990, 62.914, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 19.2

Other elements in 5g68:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine 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 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine (pdb code 5g68). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine, PDB code: 5g68:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5g68

Go back to Fluorine Binding Sites List in 5g68
Fluorine binding site 1 out of 2 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine


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 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:51.6
occ:1.00
 F25 A:ML6904 0.0 51.6 1.0
C25 A:ML6904 1.4 38.2 1.0
C26 A:ML6904 2.4 39.8 1.0
C24 A:ML6904 2.4 35.7 1.0
O A:HOH2114 2.9 34.7 1.0
NH2 A:ARG132 3.0 33.3 1.0
O A:HOH2017 3.1 39.4 1.0
O A:HOH2129 3.5 52.2 1.0
C21 A:ML6904 3.6 34.1 1.0
C23 A:ML6904 3.6 41.5 1.0
CB A:ALA147 3.7 29.3 1.0
CD2 A:HIS128 3.9 26.1 1.0
NE2 A:HIS128 4.1 26.8 1.0
O A:HOH2111 4.1 58.6 1.0
C22 A:ML6904 4.2 41.2 1.0
CZ A:ARG132 4.2 29.3 1.0
O A:HOH2109 4.3 60.2 1.0
CG A:HIS128 4.4 25.5 1.0
O A:HOH2115 4.5 27.7 1.0
NE A:ARG132 4.5 25.4 1.0
O A:ALA147 4.7 29.1 1.0
CE1 A:HIS128 4.8 31.6 1.0
C15 A:ML6904 4.8 37.0 1.0
CA A:ALA147 4.8 28.4 1.0
ND1 A:HIS128 4.9 28.9 1.0
C A:ALA147 5.0 30.3 1.0

Fluorine binding site 2 out of 2 in 5g68

Go back to Fluorine Binding Sites List in 5g68
Fluorine binding site 2 out of 2 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with 7-(2-(3-(3-Fluorophenyl(Propylamino)Methyl))Quinolin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F905

b:62.3
occ:1.00
 F25 A:ML6905 0.0 62.3 1.0
C25 A:ML6905 1.4 62.3 1.0
C24 A:ML6905 2.4 59.2 1.0
C26 A:ML6905 2.4 58.8 1.0
O A:LEU191 3.0 30.6 1.0
O A:HOH2084 3.3 37.5 1.0
C A:LEU191 3.6 28.8 1.0
C23 A:ML6905 3.7 57.9 1.0
C21 A:ML6905 3.7 55.7 1.0
CG2 A:THR101 3.8 27.9 1.0
CA A:LEU191 3.8 28.4 1.0
O A:SER190 3.9 34.9 1.0
CB A:THR101 4.0 29.4 1.0
O A:HOH2085 4.2 23.4 1.0
C22 A:ML6905 4.2 58.2 1.0
OG1 A:THR101 4.3 25.1 1.0
CG1 A:ILE193 4.4 42.5 1.0
N A:VAL192 4.5 27.1 1.0
CA A:GLU98 4.7 25.2 1.0
C A:SER190 4.8 32.3 1.0
N A:LEU191 4.8 27.5 1.0
CB A:LEU191 4.9 32.5 1.0
O A:ILE97 5.0 27.2 1.0
CD2 A:LEU191 5.0 41.0 1.0
C15 A:ML6905 5.0 51.7 1.0
CD1 A:ILE193 5.0 47.9 1.0
N A:ILE193 5.0 25.8 1.0

Reference:

J.K.Holden, M.C.Lewis, M.A.Cinelli, Z.Abdullatif, A.V.Pensa, R.B.Silverman, T.L.Poulos. Targeting Bacterial Nitric Oxide Synthase with Aminoquinoline-Based Inhibitors. Biochemistry V. 55 5587 2016.
ISSN: ISSN 1520-4995
PubMed: 27607918
DOI: 10.1021/ACS.BIOCHEM.6B00786
Page generated: Thu Aug 1 09:38:54 2024

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