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Fluorine in PDB 3rqm: Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine, PDB code: 3rqm was solved by H.Li, S.L.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.93 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.150, 110.790, 164.430, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 20.8

Other elements in 3rqm:

The structure of Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine (pdb code 3rqm). 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 the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine, PDB code: 3rqm:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3rqm

Go back to Fluorine Binding Sites List in 3rqm
Fluorine binding site 1 out of 2 in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-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 the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F805

b:35.7
occ:1.00
 F25 A:X2E805 0.0 35.7 1.0
C25 A:X2E805 1.4 32.0 1.0
C26 A:X2E805 2.4 31.9 1.0
C24 A:X2E805 2.4 28.7 1.0
N A:GLY586 3.3 23.5 1.0
C1C A:HEM750 3.6 22.7 1.0
C21 A:X2E805 3.6 33.9 1.0
C23 A:X2E805 3.7 29.2 1.0
CD1 A:PHE584 3.7 23.8 1.0
C A:SER585 3.7 23.3 1.0
CA A:SER585 3.8 22.8 1.0
CHC A:HEM750 3.8 24.6 1.0
O A:PRO565 3.8 24.1 1.0
CE1 A:PHE584 3.9 23.5 1.0
NC A:HEM750 3.9 22.7 1.0
C2C A:HEM750 3.9 22.5 1.0
C22 A:X2E805 4.1 31.4 1.0
CA A:GLY586 4.1 24.5 1.0
O A:PHE584 4.2 23.7 1.0
C4B A:HEM750 4.3 25.1 1.0
C4C A:HEM750 4.3 21.4 1.0
N A:SER585 4.3 22.6 1.0
C3C A:HEM750 4.3 22.2 1.0
CMC A:HEM750 4.5 22.2 1.0
C A:PHE584 4.5 23.3 1.0
NB A:HEM750 4.5 24.7 1.0
FE A:HEM750 4.6 23.3 1.0
O A:SER585 4.6 22.3 1.0
C A:PRO565 4.7 24.8 1.0
CG2 A:VAL567 4.8 24.3 1.0
CG A:PRO565 4.9 23.8 1.0
CB A:PRO565 4.9 23.9 1.0
C14 A:X2E805 4.9 34.8 1.0
N A:VAL567 5.0 25.2 1.0
CG A:PHE584 5.0 24.5 1.0

Fluorine binding site 2 out of 2 in 3rqm

Go back to Fluorine Binding Sites List in 3rqm
Fluorine binding site 2 out of 2 in the Structure of the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-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 the Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-Fluorophenyl)Propan-2- Yl]Amino}Ethoxy)Pyrrolidin-3-Yl]Methyl}-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F805

b:32.1
occ:1.00
 F25 B:X2E805 0.0 32.1 1.0
C25 B:X2E805 1.3 29.6 1.0
C26 B:X2E805 2.3 32.0 1.0
C24 B:X2E805 2.4 27.2 1.0
N B:GLY586 3.2 21.2 1.0
C1C B:HEM750 3.5 18.6 1.0
C B:SER585 3.6 20.1 1.0
C21 B:X2E805 3.6 33.5 1.0
C23 B:X2E805 3.7 26.9 1.0
CA B:SER585 3.7 20.3 1.0
CD1 B:PHE584 3.8 21.3 1.0
O B:PRO565 3.8 22.2 1.0
C2C B:HEM750 3.8 16.7 1.0
CHC B:HEM750 3.8 22.1 1.0
CE1 B:PHE584 3.9 23.0 1.0
NC B:HEM750 3.9 19.9 1.0
CA B:GLY586 4.1 22.5 1.0
C22 B:X2E805 4.1 30.5 1.0
C3C B:HEM750 4.3 18.6 1.0
C4B B:HEM750 4.3 21.2 1.0
N B:SER585 4.3 19.3 1.0
O B:PHE584 4.3 20.7 1.0
C4C B:HEM750 4.3 18.8 1.0
CMC B:HEM750 4.4 20.1 1.0
O B:SER585 4.4 19.9 1.0
NB B:HEM750 4.5 20.5 1.0
C B:PHE584 4.5 20.3 1.0
FE B:HEM750 4.6 21.5 1.0
C B:PRO565 4.6 23.1 1.0
C14 B:X2E805 4.9 35.1 1.0
C B:GLY586 4.9 23.8 1.0
CG B:PRO565 5.0 21.5 1.0
CB B:SER585 5.0 19.4 1.0
CB B:PRO565 5.0 21.8 1.0

Reference:

H.Li, F.Xue, J.M.Kraus, H.Ji, K.J.Labby, J.Mataka, S.L.Delker, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Cyclopropyl- and Methyl-Containing Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 21 1333 2013.
ISSN: ISSN 0968-0896
PubMed: 23352768
DOI: 10.1016/J.BMC.2012.12.019
Page generated: Wed Jul 31 22:21:50 2024

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