Atomistry » Fluorine » PDB 7tsd-7u8s » 7tsp
Atomistry »
  Fluorine »
    PDB 7tsd-7u8s »
      7tsp »

Fluorine in PDB 7tsp: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine

Enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine

All present enzymatic activity of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsp 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) 39.02 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.471, 152.71, 108.781, 90, 90.62, 90
R / Rfree (%) 21.5 / 26.7

Other elements in 7tsp:

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

Chlorine (Cl) 4 atoms
Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine (pdb code 7tsp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine, PDB code: 7tsp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7tsp

Go back to Fluorine Binding Sites List in 7tsp
Fluorine binding site 1 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:88.0
occ:1.00
 F17 A:K8O503 0.0 88.0 1.0
C14 A:K8O503 1.3 84.9 1.0
F18 A:K8O503 2.2 91.9 1.0
C13 A:K8O503 2.3 79.0 1.0
C15 A:K8O503 2.3 76.4 1.0
C12 A:K8O503 2.8 77.2 1.0
C16 A:K8O503 2.8 78.5 1.0
N11 A:K8O503 3.4 79.1 1.0
O2D A:HEM501 4.5 75.7 1.0
C10 A:K8O503 4.5 77.0 1.0
ND2 A:ASN338 4.6 80.1 1.0
CB A:SER246 4.9 60.7 1.0

Fluorine binding site 2 out of 8 in 7tsp

Go back to Fluorine Binding Sites List in 7tsp
Fluorine binding site 2 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F503

b:91.9
occ:1.00
 F18 A:K8O503 0.0 91.9 1.0
C14 A:K8O503 1.3 84.9 1.0
F17 A:K8O503 2.2 88.0 1.0
C15 A:K8O503 2.3 76.4 1.0
C13 A:K8O503 2.3 79.0 1.0
ND2 A:ASN338 3.0 80.1 1.0
CB A:SER246 3.4 60.7 1.0
CG A:ASN338 3.6 74.0 1.0
OD1 A:ASN338 3.6 68.8 1.0
O A:SER246 3.6 60.4 1.0
C12 A:K8O503 3.6 77.2 1.0
C16 A:K8O503 3.6 78.5 1.0
N11 A:K8O503 4.0 79.1 1.0
C A:SER246 4.1 64.2 1.0
OG A:SER246 4.1 68.0 1.0
CA A:SER246 4.1 59.7 1.0
CG1 A:VAL336 4.4 57.6 1.0
CB A:ASN338 4.8 73.3 1.0
CG A:GLN247 4.9 69.6 1.0

Fluorine binding site 3 out of 8 in 7tsp

Go back to Fluorine Binding Sites List in 7tsp
Fluorine binding site 3 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:78.7
occ:1.00
 F17 B:K8O503 0.0 78.7 1.0
C14 B:K8O503 1.3 75.6 1.0
F18 B:K8O503 2.1 83.8 1.0
C13 B:K8O503 2.3 69.4 1.0
C15 B:K8O503 2.4 68.1 1.0
C12 B:K8O503 3.0 69.9 1.0
C16 B:K8O503 3.0 60.6 1.0
N11 B:K8O503 3.6 63.2 1.0
ND2 B:ASN338 4.2 44.2 1.0
O2D B:HEM501 4.6 60.6 1.0
CB B:SER246 4.6 40.1 1.0
OD1 B:ASN338 4.7 43.7 1.0
C10 B:K8O503 4.8 59.6 1.0
O1 B:GOL506 4.8 70.6 1.0
CG B:ASN338 4.9 39.6 1.0

Fluorine binding site 4 out of 8 in 7tsp

Go back to Fluorine Binding Sites List in 7tsp
Fluorine binding site 4 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-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 Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:83.8
occ:1.00
 F18 B:K8O503 0.0 83.8 1.0
C14 B:K8O503 1.3 75.6 1.0
F17 B:K8O503 2.1 78.7 1.0
C13 B:K8O503 2.3 69.4 1.0
C15 B:K8O503 2.3 68.1 1.0
CB B:SER246 3.0 40.1 1.0
OG B:SER246 3.4 44.1 1.0
O B:SER246 3.5 38.2 1.0
C12 B:K8O503 3.6 69.9 1.0
C16 B:K8O503 3.6 60.6 1.0
C B:SER246 3.7 26.4 1.0
ND2 B:ASN338 3.8 44.2 1.0
CA B:SER246 3.9 26.6 1.0
N11 B:K8O503 3.9 63.2 1.0
CG B:GLN247 4.0 24.8 1.0
OD1 B:ASN338 4.1 43.7 1.0
CG B:ASN338 4.2 39.6 1.0
NE2 B:GLN247 4.4 42.9 1.0
N B:GLN247 4.4 27.0 1.0
CD B:GLN247 4.7 37.4 1.0
NH1 B:ARG250 4.8 64.0 1.0
CG1 B:VAL336 4.9 31.1 1.0

Fluorine binding site 5 out of 8 in 7tsp

Go back to Fluorine Binding Sites List in 7tsp
Fluorine binding site 5 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:97.0
occ:1.00
 F17 C:K8O503 0.0 97.0 1.0
C14 C:K8O503 1.3 97.4 1.0
F18 C:K8O503 2.2 98.2 1.0
C13 C:K8O503 2.3 96.7 1.0
C15 C:K8O503 2.3 94.2 1.0
C12 C:K8O503 2.9 93.6 1.0
C16 C:K8O503 2.9 94.8 1.0
N11 C:K8O503 3.5 94.2 1.0
O C:HOH658 4.0 52.0 1.0
ND2 C:ASN338 4.2 66.6 1.0
C10 C:K8O503 4.6 90.0 1.0
O C:HOH698 4.6 50.2 1.0
OG C:SER246 4.6 51.6 1.0
CB C:SER246 4.7 50.8 1.0
OD1 C:ASN338 4.9 64.0 1.0
O2D C:HEM501 5.0 58.5 1.0
CG C:ASN338 5.0 63.9 1.0

Fluorine binding site 6 out of 8 in 7tsp

Go back to Fluorine Binding Sites List in 7tsp
Fluorine binding site 6 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F503

b:98.2
occ:1.00
 F18 C:K8O503 0.0 98.2 1.0
C14 C:K8O503 1.3 97.4 1.0
F17 C:K8O503 2.2 97.0 1.0
C13 C:K8O503 2.3 96.7 1.0
C15 C:K8O503 2.3 94.2 1.0
ND2 C:ASN338 3.0 66.6 1.0
CB C:SER246 3.2 50.8 1.0
O C:SER246 3.3 53.4 1.0
OG C:SER246 3.4 51.6 1.0
CG C:ASN338 3.5 63.9 1.0
OD1 C:ASN338 3.5 64.0 1.0
C16 C:K8O503 3.6 94.8 1.0
C12 C:K8O503 3.6 93.6 1.0
C C:SER246 3.8 58.5 1.0
O C:HOH658 3.9 52.0 1.0
CA C:SER246 3.9 59.1 1.0
N11 C:K8O503 4.0 94.2 1.0
CG C:GLN247 4.4 51.5 1.0
CG1 C:VAL336 4.4 48.3 1.0
CB C:ASN338 4.7 57.5 1.0
N C:GLN247 4.7 57.6 1.0
OE1 C:GLN247 4.9 63.6 1.0

Fluorine binding site 7 out of 8 in 7tsp

Go back to Fluorine Binding Sites List in 7tsp
Fluorine binding site 7 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:85.0
occ:1.00
 F17 D:K8O503 0.0 85.0 1.0
C14 D:K8O503 1.3 84.2 1.0
F18 D:K8O503 2.2 87.2 1.0
C13 D:K8O503 2.3 78.1 1.0
C15 D:K8O503 2.3 85.9 1.0
C12 D:K8O503 2.9 78.8 1.0
C16 D:K8O503 3.0 81.1 1.0
N11 D:K8O503 3.5 71.3 1.0
ND2 D:ASN338 4.6 41.9 1.0
CB D:SER246 4.6 43.9 1.0
C10 D:K8O503 4.6 59.7 1.0
OG D:SER246 4.8 51.8 1.0

Fluorine binding site 8 out of 8 in 7tsp

Go back to Fluorine Binding Sites List in 7tsp
Fluorine binding site 8 out of 8 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1-Yn-1-Yl)-4- Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F503

b:87.2
occ:1.00
 F18 D:K8O503 0.0 87.2 1.0
C14 D:K8O503 1.3 84.2 1.0
F17 D:K8O503 2.2 85.0 1.0
C15 D:K8O503 2.3 85.9 1.0
C13 D:K8O503 2.3 78.1 1.0
OG D:SER246 3.0 51.8 1.0
CB D:SER246 3.2 43.9 1.0
NH1 D:ARG250 3.4 56.4 1.0
C12 D:K8O503 3.6 78.8 1.0
C16 D:K8O503 3.6 81.1 1.0
N11 D:K8O503 4.0 71.3 1.0
CZ D:ARG250 4.2 66.4 1.0
CG D:GLN247 4.2 26.4 1.0
NE2 D:GLN247 4.3 42.0 1.0
C D:SER246 4.4 31.3 1.0
CA D:SER246 4.4 39.1 1.0
O D:SER246 4.5 38.5 1.0
CD D:GLN247 4.7 41.6 1.0
NH2 D:ARG250 4.8 82.1 1.0
ND2 D:ASN338 4.8 41.9 1.0
NE D:ARG250 4.9 63.0 1.0
N D:GLN247 4.9 32.6 1.0
CD D:ARG250 5.0 57.5 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: Wed Jul 16 00:39:04 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy