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Fluorine in PDB 3rqp: Structure of the Endothelial 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 Endothelial 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 Endothelial 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 Endothelial 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: 3rqp 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) 48.43 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.949, 106.629, 156.909, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 22.8

Other elements in 3rqp:

The structure of Structure of the Endothelial 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:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Endothelial 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 3rqp). 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 Endothelial 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: 3rqp:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3rqp

Go back to Fluorine Binding Sites List in 3rqp
Fluorine binding site 1 out of 2 in the Structure of the Endothelial 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 Endothelial 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:38.1
occ:1.00
 F25 A:X2E805 0.0 38.1 1.0
C25 A:X2E805 1.4 38.3 1.0
C24 A:X2E805 2.4 36.1 1.0
C26 A:X2E805 2.4 36.8 1.0
N A:GLY357 3.4 27.5 1.0
CD1 A:PHE355 3.5 25.4 1.0
C1C A:HEM500 3.6 24.9 1.0
CE1 A:PHE355 3.6 24.1 1.0
O A:PRO336 3.7 25.6 1.0
C A:SER356 3.7 27.2 1.0
C21 A:X2E805 3.7 38.0 1.0
CA A:SER356 3.7 26.9 1.0
C23 A:X2E805 3.7 36.7 1.0
C2C A:HEM500 3.8 25.2 1.0
NC A:HEM500 3.9 27.8 1.0
CHC A:HEM500 4.0 26.1 1.0
O A:PHE355 4.0 27.2 1.0
C3C A:HEM500 4.1 26.0 1.0
CA A:GLY357 4.1 27.1 1.0
C4C A:HEM500 4.1 25.7 1.0
C22 A:X2E805 4.2 35.4 1.0
N A:SER356 4.2 27.0 1.0
CMC A:HEM500 4.4 24.0 1.0
C A:PHE355 4.4 27.3 1.0
C4B A:HEM500 4.4 28.1 1.0
O A:SER356 4.5 27.6 1.0
FE A:HEM500 4.5 27.2 1.0
NB A:HEM500 4.6 26.9 1.0
C A:PRO336 4.6 26.2 1.0
CG A:PHE355 4.8 25.6 1.0
CG2 A:VAL338 4.9 22.4 1.0
CZ A:PHE355 4.9 25.3 1.0
CG A:PRO336 4.9 25.4 1.0
C14 A:X2E805 4.9 39.3 1.0
CHD A:HEM500 5.0 27.0 1.0
N A:VAL338 5.0 26.5 1.0
CB A:SER356 5.0 27.4 1.0
CAC A:HEM500 5.0 25.4 1.0

Fluorine binding site 2 out of 2 in 3rqp

Go back to Fluorine Binding Sites List in 3rqp
Fluorine binding site 2 out of 2 in the Structure of the Endothelial 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 Endothelial 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:50.6
occ:1.00
 F25 B:X2E805 0.0 50.6 1.0
C25 B:X2E805 1.3 47.7 1.0
C26 B:X2E805 2.3 46.0 1.0
C24 B:X2E805 2.4 46.6 1.0
N B:GLY357 3.4 28.4 1.0
C1C B:HEM500 3.5 28.0 1.0
C21 B:X2E805 3.6 45.0 1.0
C23 B:X2E805 3.6 43.1 1.0
O B:PRO336 3.7 25.5 1.0
NC B:HEM500 3.7 28.2 1.0
CD1 B:PHE355 3.8 24.8 1.0
CHC B:HEM500 3.8 29.0 1.0
C2C B:HEM500 3.8 28.0 1.0
CA B:SER356 3.9 29.5 1.0
CE1 B:PHE355 3.9 25.0 1.0
C B:SER356 3.9 29.7 1.0
C22 B:X2E805 4.1 43.8 1.0
C4B B:HEM500 4.1 28.0 1.0
C4C B:HEM500 4.1 27.7 1.0
C3C B:HEM500 4.2 28.2 1.0
FE B:HEM500 4.3 28.2 1.0
CA B:GLY357 4.3 28.6 1.0
O B:PHE355 4.3 29.7 1.0
NB B:HEM500 4.3 26.8 1.0
CMC B:HEM500 4.4 27.9 1.0
N B:SER356 4.5 29.1 1.0
C B:PHE355 4.6 29.4 1.0
C B:PRO336 4.7 25.7 1.0
CG B:PRO336 4.8 25.1 1.0
O B:SER356 4.8 31.0 1.0
C14 B:X2E805 4.9 45.3 1.0
CB B:PRO336 4.9 25.4 1.0
CHD B:HEM500 5.0 29.2 1.0
ND B:HEM500 5.0 28.3 1.0
C B:GLY357 5.0 29.7 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: Mon Jul 14 19:10:26 2025

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