Fluorine in PDB 7uan: Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uan was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.61 / 1.70
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 49.103, 114.517, 164.459, 90, 90, 90
R / Rfree (%) 22.2 / 25.7

Other elements in 7uan:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) (pdb code 7uan). 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 Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine), PDB code: 7uan:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 7uan

Go back to Fluorine Binding Sites List in 7uan
Fluorine binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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 Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:72.2
occ:1.00
 F17 A:M5L803 0.0 72.2 1.0
C14 A:M5L803 1.3 74.6 1.0
F18 A:M5L803 2.2 75.0 1.0
C15 A:M5L803 2.3 71.9 1.0
C13 A:M5L803 2.4 63.0 1.0
C16 A:M5L803 2.9 69.5 1.0
C12 A:M5L803 3.0 53.7 1.0
O A:HOH946 3.3 67.0 1.0
ND2 A:ASN569 3.5 58.9 1.0
N11 A:M5L803 3.5 63.2 1.0
OD1 A:ASN569 3.8 55.0 1.0
CG A:ASN569 4.1 58.9 1.0
C10 A:M5L803 4.7 59.4 1.0

Fluorine binding site 2 out of 2 in 7uan

Go back to Fluorine Binding Sites List in 7uan
Fluorine binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-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 Rat Neuronal Nitric Oxide Synthase R349A Heme Domain in Complex with (6-(3-(4,4-Difluoropiperidin-1-Yl)Propyl)-4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:75.0
occ:1.00
 F18 A:M5L803 0.0 75.0 1.0
C14 A:M5L803 1.3 74.6 1.0
F17 A:M5L803 2.2 72.2 1.0
C13 A:M5L803 2.3 63.0 1.0
C15 A:M5L803 2.3 71.9 1.0
CE2 A:TYR706 3.4 55.2 1.0
C16 A:M5L803 3.7 69.5 1.0
C12 A:M5L803 3.7 53.7 1.0
CD2 A:TYR706 3.7 53.0 1.0
ND2 A:ASN569 3.9 58.9 1.0
N11 A:M5L803 4.1 63.2 1.0
OD1 A:ASN569 4.1 55.0 1.0
O1D A:HEM801 4.2 52.7 1.0
CG A:ASN569 4.4 58.9 1.0
CZ A:TYR706 4.6 61.1 1.0
CG A:MET570 4.7 48.9 1.0
CGD A:HEM801 4.8 61.7 1.0
SD A:MET570 4.9 50.0 1.0
O2D A:HEM801 5.0 51.3 1.0

Reference:

D.Vasu, H.Li, C.D.Hardy, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Shortened Amino Sidechain As Potent, Selective, and Highly Permeable Human Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem. V. 69 16878 2022.
ISSN: ESSN 1464-3391
PubMed: 35772285
DOI: 10.1016/J.BMC.2022.116878
Page generated: Fri Aug 2 14:00:06 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy