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Fluorine in PDB 5g6b: Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)Quinolin-2-Amine

Enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)Quinolin-2-Amine

All present enzymatic activity of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)Quinolin-2-Amine:
1.14.13.165;

Protein crystallography data

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)Quinolin-2-Amine, PDB code: 5g6b 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) 37.60 / 1.80
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.640, 94.600, 61.960, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 19.7

Other elements in 5g6b:

The structure of Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)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 Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)Quinolin-2-Amine (pdb code 5g6b). 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 Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)Quinolin-2-Amine, PDB code: 5g6b:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 5g6b

Go back to Fluorine Binding Sites List in 5g6b
Fluorine binding site 1 out of 2 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)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 Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F904

b:34.4
occ:1.00
 F23 A:M48904 0.0 34.4 1.0
C23 A:M48904 1.3 31.4 1.0
C24 A:M48904 2.3 30.6 1.0
C22 A:M48904 2.4 30.2 1.0
NH1 A:ARG254 3.3 8.3 1.0
O A:HOH2091 3.3 12.8 1.0
NH2 A:ARG132 3.6 14.8 1.0
C25 A:M48904 3.6 32.8 1.0
C21 A:M48904 3.6 30.1 1.0
O A:HOH2052 3.7 45.7 1.0
CZ A:ARG254 3.7 11.2 1.0
O A:HOH2189 3.8 13.7 1.0
CB A:ALA147 4.0 14.1 1.0
O A:HOH2199 4.0 24.0 1.0
C26 A:M48904 4.1 31.5 1.0
O A:HOH2086 4.2 21.9 1.0
NE A:ARG254 4.2 11.3 1.0
O A:HOH2018 4.3 40.3 1.0
CD A:ARG254 4.3 11.9 1.0
NH2 A:ARG254 4.3 11.5 1.0
O A:HOH2291 4.7 31.2 1.0
C15 A:M48904 4.9 30.4 1.0
O A:HOH2089 4.9 26.7 1.0
CZ A:ARG132 4.9 13.3 1.0

Fluorine binding site 2 out of 2 in 5g6b

Go back to Fluorine Binding Sites List in 5g6b
Fluorine binding site 2 out of 2 in the Structure of Bacillus Subtilis Nitric Oxide Synthase in Complex with Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)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 Two Molecules of 7-((3-Fluorophenethylamino)Ethyl)Quinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F905

b:84.8
occ:1.00
 F23 A:M48905 0.0 84.8 1.0
C23 A:M48905 1.4 83.2 1.0
C24 A:M48905 2.4 82.2 1.0
C22 A:M48905 2.4 80.7 1.0
C25 A:M48905 3.6 79.9 1.0
C21 A:M48905 3.7 76.1 1.0
C26 A:M48905 4.1 77.9 1.0
C15 A:M48905 4.9 68.9 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: Sun Dec 13 12:23:02 2020

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