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Fluorine in PDB 7ts1: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts1 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) 49.27 / 2.06
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.548, 162.872, 117.133, 90, 90, 90
R / Rfree (%) 20.2 / 25.7

Other elements in 7ts1:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:

Zinc (Zn) 2 atoms
Iron (Fe) 4 atoms

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-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine (pdb code 7ts1). 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 6-(3-(4,4-Difluoropiperidin-1-Yl)Prop-1- Yn-1-Yl)-4-Methylpyridin-2-Amine, PDB code: 7ts1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 7ts1

Go back to Fluorine Binding Sites List in 7ts1
Fluorine binding site 1 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:103.0
occ:1.00
 F17 A:K8O803 0.0 103.0 1.0
C14 A:K8O803 1.3 98.9 1.0
F18 A:K8O803 2.2 102.1 1.0
C13 A:K8O803 2.3 92.8 1.0
C15 A:K8O803 2.3 93.8 1.0
C12 A:K8O803 2.9 93.0 1.0
C16 A:K8O803 3.0 87.3 1.0
N11 A:K8O803 3.5 83.9 1.0
ND2 A:ASN574 3.6 47.5 1.0
O A:HOH1026 3.8 52.0 1.0
CB A:SER482 4.2 29.1 1.0
CG A:ASN574 4.5 40.1 1.0
OD1 A:ASN574 4.5 44.0 1.0
OG A:SER482 4.7 38.8 1.0
O A:HOH1041 4.8 58.2 1.0
NH1 A:ARG486 4.8 50.6 1.0
C10 A:K8O803 4.8 72.1 1.0
O A:SER482 4.9 36.7 1.0
NE2 A:GLN483 4.9 57.0 1.0

Fluorine binding site 2 out of 8 in 7ts1

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Fluorine binding site 2 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:102.1
occ:1.00
 F18 A:K8O803 0.0 102.1 1.0
C14 A:K8O803 1.3 98.9 1.0
F17 A:K8O803 2.2 103.0 1.0
C15 A:K8O803 2.3 93.8 1.0
C13 A:K8O803 2.3 92.8 1.0
NH1 A:ARG486 3.0 50.6 1.0
NE2 A:GLN483 3.2 57.0 1.0
OG A:SER482 3.5 38.8 1.0
O A:HOH1026 3.5 52.0 1.0
CZ A:ARG486 3.6 58.1 1.0
CB A:SER482 3.6 29.1 1.0
C12 A:K8O803 3.6 93.0 1.0
C16 A:K8O803 3.7 87.3 1.0
CG A:GLN483 4.0 32.8 1.0
N11 A:K8O803 4.0 83.9 1.0
CD A:GLN483 4.1 44.7 1.0
NE A:ARG486 4.2 61.8 1.0
NH2 A:ARG486 4.2 64.1 1.0
CD A:ARG486 4.3 58.2 1.0
C A:SER482 4.4 32.1 1.0
O A:SER482 4.5 36.7 1.0
CA A:SER482 4.6 32.1 1.0
N A:GLN483 4.7 29.7 1.0
ND2 A:ASN574 4.7 47.5 1.0

Fluorine binding site 3 out of 8 in 7ts1

Go back to Fluorine Binding Sites List in 7ts1
Fluorine binding site 3 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F804

b:79.4
occ:1.00
 F17 B:K8O804 0.0 79.4 1.0
C14 B:K8O804 1.3 76.4 1.0
F18 B:K8O804 2.2 74.4 1.0
C13 B:K8O804 2.3 70.8 1.0
C15 B:K8O804 2.4 72.8 1.0
O B:HOH1043 2.8 42.6 1.0
C12 B:K8O804 2.9 64.8 1.0
C16 B:K8O804 3.1 70.4 1.0
ND2 B:ASN574 3.5 46.8 1.0
N11 B:K8O804 3.6 59.0 1.0
OD1 B:ASN574 4.2 42.4 1.0
CG B:ASN574 4.3 44.5 1.0
CB B:SER482 4.5 34.8 1.0
C10 B:K8O804 4.8 53.8 1.0
O2D B:HEM802 5.0 57.2 1.0

Fluorine binding site 4 out of 8 in 7ts1

Go back to Fluorine Binding Sites List in 7ts1
Fluorine binding site 4 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F804

b:74.4
occ:1.00
 F18 B:K8O804 0.0 74.4 1.0
C14 B:K8O804 1.3 76.4 1.0
F17 B:K8O804 2.2 79.4 1.0
C13 B:K8O804 2.3 70.8 1.0
C15 B:K8O804 2.3 72.8 1.0
NE2 B:GLN483 3.4 51.6 1.0
CB B:SER482 3.6 34.8 1.0
C12 B:K8O804 3.6 64.8 1.0
C16 B:K8O804 3.7 70.4 1.0
OG B:SER482 3.8 38.4 1.0
NH1 B:ARG486 3.8 61.6 1.0
CG B:GLN483 3.8 42.2 1.0
N11 B:K8O804 3.9 59.0 1.0
CZ B:ARG486 4.1 64.8 1.0
CD B:GLN483 4.1 42.0 1.0
C B:SER482 4.2 30.9 1.0
O B:SER482 4.2 34.8 1.0
ND2 B:ASN574 4.3 46.8 1.0
NH2 B:ARG486 4.5 73.6 1.0
CA B:SER482 4.5 33.1 1.0
O B:HOH1043 4.6 42.6 1.0
NE B:ARG486 4.6 63.9 1.0
N B:GLN483 4.6 37.4 1.0
CD B:ARG486 4.9 51.6 1.0
CB B:GLN483 5.0 41.3 1.0
CG B:ASN574 5.0 44.5 1.0

Fluorine binding site 5 out of 8 in 7ts1

Go back to Fluorine Binding Sites List in 7ts1
Fluorine binding site 5 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F804

b:86.1
occ:1.00
 F17 C:K8O804 0.0 86.1 1.0
C14 C:K8O804 1.3 87.2 1.0
F18 C:K8O804 2.2 85.3 1.0
C13 C:K8O804 2.3 88.0 1.0
C15 C:K8O804 2.3 80.5 1.0
C12 C:K8O804 2.8 83.4 1.0
C16 C:K8O804 2.9 75.5 1.0
N11 C:K8O804 3.4 71.7 1.0
ND2 C:ASN574 4.0 46.7 1.0
C10 C:K8O804 4.6 66.2 1.0
OD1 C:ASN574 4.7 43.6 1.0
CG C:ASN574 4.8 39.7 1.0
CB C:SER482 4.8 42.9 1.0
O2D C:HEM802 4.9 48.8 1.0
NE2 C:GLN483 5.0 55.6 1.0

Fluorine binding site 6 out of 8 in 7ts1

Go back to Fluorine Binding Sites List in 7ts1
Fluorine binding site 6 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F804

b:85.3
occ:1.00
 F18 C:K8O804 0.0 85.3 1.0
C14 C:K8O804 1.3 87.2 1.0
F17 C:K8O804 2.2 86.1 1.0
C13 C:K8O804 2.3 88.0 1.0
C15 C:K8O804 2.3 80.5 1.0
NE2 C:GLN483 3.3 55.6 1.0
NH1 C:ARG486 3.5 51.1 1.0
OG C:SER482 3.6 44.9 1.0
C12 C:K8O804 3.6 83.4 1.0
C16 C:K8O804 3.7 75.5 1.0
CB C:SER482 3.7 42.9 1.0
CZ C:ARG486 4.0 56.7 1.0
N11 C:K8O804 4.0 71.7 1.0
CG C:GLN483 4.1 45.5 1.0
CD C:GLN483 4.2 52.4 1.0
O C:SER482 4.4 38.4 1.0
C C:SER482 4.4 37.7 1.0
ND2 C:ASN574 4.4 46.7 1.0
NE C:ARG486 4.4 61.2 1.0
NH2 C:ARG486 4.5 62.6 1.0
CD C:ARG486 4.6 52.2 1.0
CA C:SER482 4.7 35.9 1.0
N C:GLN483 4.8 31.4 1.0

Fluorine binding site 7 out of 8 in 7ts1

Go back to Fluorine Binding Sites List in 7ts1
Fluorine binding site 7 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:80.2
occ:1.00
 F17 D:K8O803 0.0 80.2 1.0
C14 D:K8O803 1.3 76.6 1.0
F18 D:K8O803 2.2 75.1 1.0
C13 D:K8O803 2.3 73.0 1.0
C15 D:K8O803 2.4 72.2 1.0
C12 D:K8O803 2.8 66.4 1.0
C16 D:K8O803 3.1 71.5 1.0
ND2 D:ASN574 3.5 41.2 1.0
N11 D:K8O803 3.5 59.7 1.0
OD1 D:ASN574 4.3 37.1 1.0
CG D:ASN574 4.4 41.8 1.0
CB D:SER482 4.5 40.6 1.0
C10 D:K8O803 4.8 56.6 1.0
OG D:SER482 4.9 36.4 1.0

Fluorine binding site 8 out of 8 in 7ts1

Go back to Fluorine Binding Sites List in 7ts1
Fluorine binding site 8 out of 8 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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 Neuronal Nitric Oxide Synthase R354A/G357D Mutant 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:F803

b:75.1
occ:1.00
 F18 D:K8O803 0.0 75.1 1.0
C14 D:K8O803 1.3 76.6 1.0
F17 D:K8O803 2.2 80.2 1.0
C13 D:K8O803 2.3 73.0 1.0
C15 D:K8O803 2.3 72.2 1.0
NE2 D:GLN483 3.3 51.7 1.0
OG D:SER482 3.5 36.4 1.0
CB D:SER482 3.5 40.6 1.0
CG D:GLN483 3.6 42.7 1.0
C12 D:K8O803 3.6 66.4 1.0
C16 D:K8O803 3.7 71.5 1.0
NH1 D:ARG486 3.8 65.3 1.0
O D:SER482 3.9 37.9 1.0
CD D:GLN483 3.9 46.7 1.0
N11 D:K8O803 4.0 59.7 1.0
CZ D:ARG486 4.0 63.8 1.0
C D:SER482 4.0 37.4 1.0
ND2 D:ASN574 4.2 41.2 1.0
CA D:SER482 4.3 33.0 1.0
NH2 D:ARG486 4.4 68.5 1.0
NE D:ARG486 4.4 55.8 1.0
N D:GLN483 4.5 31.6 1.0
CD D:ARG486 4.8 39.1 1.0
CB D:GLN483 4.8 26.6 1.0
CG D:ASN574 4.9 41.8 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 13:38:55 2024

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