Atomistry » Fluorine » PDB 6ngq-6no8 » 6nhb
Atomistry »
  Fluorine »
    PDB 6ngq-6no8 »
      6nhb »

Fluorine in PDB 6nhb: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine, PDB code: 6nhb 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) 49.23 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.024, 122.945, 164.407, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 24.6

Other elements in 6nhb:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine (pdb code 6nhb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine, PDB code: 6nhb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6nhb

Go back to Fluorine Binding Sites List in 6nhb
Fluorine binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.4
occ:1.00
 F12 A:KNS803 0.0 0.4 1.0
C12 A:KNS803 1.3 0.8 1.0
C11 A:KNS803 2.3 1.0 1.0
C13 A:KNS803 2.4 1.0 1.0
NE2 A:GLN483 2.5 70.7 1.0
F13 A:KNS803 2.7 0.9 1.0
C09 A:KNS803 2.8 88.9 1.0
OE1 A:GLN483 2.8 79.0 1.0
CD A:GLN483 2.9 72.8 1.0
OH A:TYR593 3.3 51.3 1.0
C16 A:KNS803 3.6 0.6 1.0
C14 A:KNS803 3.6 0.3 1.0
CE2 A:TYR593 3.8 38.0 1.0
CZ A:TYR593 3.9 49.7 1.0
CB A:PRO570 3.9 43.8 1.0
C15 A:KNS803 4.1 0.6 1.0
CG A:GLN483 4.2 63.0 1.0
C08 A:KNS803 4.2 77.7 1.0
OH A:TYR567 4.2 54.9 1.0
O A:HOH964 4.3 56.2 1.0
CA A:PRO570 4.4 43.1 1.0
C06 A:KNS803 4.7 67.9 1.0
N01 A:KNS803 4.9 54.0 1.0
CE1 A:TYR567 4.9 48.6 1.0
O A:HOH1009 4.9 72.2 1.0
CD2 A:TYR593 4.9 39.7 1.0

Fluorine binding site 2 out of 4 in 6nhb

Go back to Fluorine Binding Sites List in 6nhb
Fluorine binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-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 Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F803

b:0.9
occ:1.00
 F13 A:KNS803 0.0 0.9 1.0
C13 A:KNS803 1.3 1.0 1.0
C14 A:KNS803 2.4 0.3 1.0
C12 A:KNS803 2.4 0.8 1.0
F12 A:KNS803 2.7 0.4 1.0
O A:HOH964 2.8 56.2 1.0
OD2 A:ASP602 2.9 70.9 1.0
OH A:TYR593 2.9 51.3 1.0
OD1 A:ASP602 3.2 66.0 1.0
CG A:ASP602 3.4 65.9 1.0
C15 A:KNS803 3.6 0.6 1.0
C11 A:KNS803 3.6 1.0 1.0
CE2 A:TYR593 3.7 38.0 1.0
OH A:TYR567 3.7 54.9 1.0
CZ A:TYR593 3.8 49.7 1.0
OE1 A:GLN483 3.9 79.0 1.0
C16 A:KNS803 4.1 0.6 1.0
NE2 A:GLN483 4.2 70.7 1.0
CZ2 A:TRP566 4.3 36.1 1.0
NE1 A:TRP566 4.3 43.2 1.0
CD A:GLN483 4.5 72.8 1.0
CZ A:TYR567 4.6 46.6 1.0
CE2 A:TRP566 4.7 41.5 1.0
CB A:ASP602 4.8 54.3 1.0
C09 A:KNS803 4.9 88.9 1.0
O A:GLU597 4.9 51.0 1.0
C17 A:KNS803 4.9 0.7 1.0
CD2 A:TYR593 5.0 39.7 1.0

Fluorine binding site 3 out of 4 in 6nhb

Go back to Fluorine Binding Sites List in 6nhb
Fluorine binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:98.3
occ:1.00
 F12 B:KNS804 0.0 98.3 1.0
C12 B:KNS804 1.3 96.9 1.0
C11 B:KNS804 2.3 92.0 1.0
C13 B:KNS804 2.4 98.0 1.0
C09 B:KNS804 2.7 77.2 1.0
F13 B:KNS804 2.7 93.2 1.0
OE1 B:GLN483 2.8 78.3 1.0
CD B:GLN483 3.1 78.8 1.0
NE2 B:GLN483 3.1 80.0 1.0
OH B:TYR593 3.2 45.2 1.0
C16 B:KNS804 3.6 98.0 1.0
C14 B:KNS804 3.6 0.6 1.0
CE2 B:TYR593 3.7 36.1 1.0
CB B:PRO570 3.7 33.6 1.0
CZ B:TYR593 3.8 48.8 1.0
C08 B:KNS804 4.1 67.5 1.0
C15 B:KNS804 4.1 0.4 1.0
CA B:PRO570 4.2 42.3 1.0
CG B:GLN483 4.2 72.0 1.0
C06 B:KNS804 4.5 55.1 1.0
OH B:TYR567 4.6 56.7 1.0
N01 B:KNS804 4.7 47.5 1.0
OE1 B:GLU597 4.8 58.8 1.0
CD2 B:TYR593 4.8 38.4 1.0
C B:PRO570 4.9 42.4 1.0
N B:ALA571 4.9 44.5 1.0
CE1 B:TYR593 4.9 43.9 1.0
CE1 B:TYR567 5.0 51.3 1.0

Fluorine binding site 4 out of 4 in 6nhb

Go back to Fluorine Binding Sites List in 6nhb
Fluorine binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(5-(2-((2S,4R)-4-Ethoxy-1- Methylpyrrolidin-2-Yl)Ethyl)-2,3-Difluorophenethyl)-4-Methylpyridin- 2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F804

b:93.2
occ:1.00
 F13 B:KNS804 0.0 93.2 1.0
C13 B:KNS804 1.3 98.0 1.0
C12 B:KNS804 2.4 96.9 1.0
C14 B:KNS804 2.4 0.6 1.0
OH B:TYR593 2.7 45.2 1.0
F12 B:KNS804 2.7 98.3 1.0
OD2 B:ASP602 2.9 66.7 1.0
CE2 B:TYR593 3.4 36.1 1.0
OD1 B:ASP602 3.4 69.3 1.0
CZ B:TYR593 3.5 48.8 1.0
CG B:ASP602 3.5 68.3 1.0
C11 B:KNS804 3.6 92.0 1.0
C15 B:KNS804 3.6 0.4 1.0
OH B:TYR567 3.9 56.7 1.0
NE2 B:GLN483 4.0 80.0 1.0
OE1 B:GLN483 4.0 78.3 1.0
C16 B:KNS804 4.1 98.0 1.0
NE1 B:TRP566 4.1 47.6 1.0
CZ2 B:TRP566 4.2 41.5 1.0
CD B:GLN483 4.4 78.8 1.0
CE2 B:TRP566 4.5 46.7 1.0
CD2 B:TYR593 4.7 38.4 1.0
O B:GLU597 4.7 52.6 1.0
CZ B:TYR567 4.8 51.4 1.0
CE1 B:TYR593 4.8 43.9 1.0
C09 B:KNS804 4.8 77.2 1.0
CE1 B:TYR567 4.9 51.3 1.0
C17 B:KNS804 4.9 0.7 1.0
CB B:ASP602 5.0 61.1 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Thu Aug 1 22:58:58 2024

Last articles

Cl in 6M2R
Cl in 6M1Y
Cl in 6M23
Cl in 6M2B
Cl in 6M1S
Cl in 6M1K
Cl in 6M12
Cl in 6M1W
Cl in 6M0F
Cl in 6M0Z
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy