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Iron in PDB 7ts8: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-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 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine, PDB code: 7ts8 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) 67.35 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 51.91, 163.78, 118.239, 90, 90, 90
R / Rfree (%) 21.9 / 28.3

Other elements in 7ts8:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine (pdb code 7ts8). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine, PDB code: 7ts8:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7ts8

Go back to Iron Binding Sites List in 7ts8
Iron binding site 1 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:35.6
occ:1.00
 FE A:HEM801 0.0 35.6 1.0
ND A:HEM801 2.0 32.7 1.0
NC A:HEM801 2.0 39.7 1.0
NB A:HEM801 2.0 33.0 1.0
NA A:HEM801 2.1 47.2 1.0
SG A:CYS420 2.4 37.6 1.0
C1C A:HEM801 3.0 38.3 1.0
C4B A:HEM801 3.0 43.8 1.0
C4D A:HEM801 3.0 39.5 1.0
C1D A:HEM801 3.1 43.8 1.0
C1A A:HEM801 3.1 42.4 1.0
C4C A:HEM801 3.1 45.1 1.0
C1B A:HEM801 3.1 46.8 1.0
C4A A:HEM801 3.1 50.2 1.0
CHC A:HEM801 3.3 40.5 1.0
CHA A:HEM801 3.4 44.8 1.0
CHD A:HEM801 3.5 46.5 1.0
CHB A:HEM801 3.5 50.6 1.0
CB A:CYS420 3.5 33.0 1.0
CA A:CYS420 4.1 38.7 1.0
C03 A:KL0803 4.2 43.0 1.0
C04 A:KL0803 4.2 39.1 1.0
C2C A:HEM801 4.3 50.5 1.0
C3B A:HEM801 4.3 42.7 1.0
C3D A:HEM801 4.3 37.8 1.0
C2D A:HEM801 4.3 42.0 1.0
C2B A:HEM801 4.3 41.6 1.0
C3C A:HEM801 4.3 49.8 1.0
C2A A:HEM801 4.3 48.1 1.0
C3A A:HEM801 4.3 51.6 1.0
C02 A:KL0803 4.5 36.5 1.0
C05 A:KL0803 4.5 49.4 1.0
NE1 A:TRP414 4.6 37.9 1.0
N A:GLY422 4.7 36.2 1.0
C07 A:KL0803 4.7 46.1 1.0
N01 A:KL0803 4.7 54.7 1.0
C06 A:KL0803 4.7 62.4 1.0
C A:CYS420 4.8 35.5 1.0
N A:VAL421 4.9 38.1 1.0

Iron binding site 2 out of 4 in 7ts8

Go back to Iron Binding Sites List in 7ts8
Iron binding site 2 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:44.3
occ:1.00
 FE B:HEM801 0.0 44.3 1.0
NB B:HEM801 2.0 37.3 1.0
NC B:HEM801 2.0 36.2 1.0
ND B:HEM801 2.1 41.6 1.0
NA B:HEM801 2.1 34.5 1.0
SG B:CYS420 2.3 42.4 1.0
C4B B:HEM801 2.9 43.9 1.0
C1C B:HEM801 3.0 35.6 1.0
C1B B:HEM801 3.0 43.5 1.0
C4D B:HEM801 3.1 45.4 1.0
C1A B:HEM801 3.1 34.5 1.0
C4A B:HEM801 3.1 28.1 1.0
C1D B:HEM801 3.1 45.9 1.0
C4C B:HEM801 3.1 37.2 1.0
CHC B:HEM801 3.3 34.7 1.0
CB B:CYS420 3.4 31.9 1.0
CHA B:HEM801 3.4 35.1 1.0
CHB B:HEM801 3.5 34.9 1.0
CHD B:HEM801 3.5 39.7 1.0
CA B:CYS420 4.1 35.0 1.0
C04 B:KL0802 4.1 53.5 1.0
C3B B:HEM801 4.2 44.5 1.0
C2B B:HEM801 4.2 36.6 1.0
C2C B:HEM801 4.3 33.3 1.0
C03 B:KL0802 4.3 46.3 1.0
C3D B:HEM801 4.3 47.0 1.0
C05 B:KL0802 4.3 57.6 1.0
C2A B:HEM801 4.3 36.7 1.0
C2D B:HEM801 4.3 38.7 1.0
C3A B:HEM801 4.3 32.3 1.0
C3C B:HEM801 4.3 40.8 1.0
NE1 B:TRP414 4.3 27.5 1.0
C07 B:KL0802 4.5 64.1 1.0
C02 B:KL0802 4.6 50.1 1.0
C06 B:KL0802 4.6 62.9 1.0
N01 B:KL0802 4.7 62.2 1.0
N B:GLY422 4.7 29.2 1.0
C B:CYS420 4.8 29.0 1.0
N B:VAL421 4.9 25.7 1.0

Iron binding site 3 out of 4 in 7ts8

Go back to Iron Binding Sites List in 7ts8
Iron binding site 3 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe801

b:38.3
occ:1.00
 FE C:HEM801 0.0 38.3 1.0
NB C:HEM801 2.0 32.0 1.0
ND C:HEM801 2.0 28.0 1.0
NC C:HEM801 2.0 41.2 1.0
NA C:HEM801 2.1 42.5 1.0
SG C:CYS420 2.5 36.6 1.0
C4B C:HEM801 3.0 41.7 1.0
C1C C:HEM801 3.0 32.8 1.0
C1B C:HEM801 3.1 42.5 1.0
C4D C:HEM801 3.1 31.1 1.0
C1D C:HEM801 3.1 37.0 1.0
C4A C:HEM801 3.1 40.7 1.0
C4C C:HEM801 3.1 43.5 1.0
C1A C:HEM801 3.1 36.0 1.0
CHC C:HEM801 3.4 31.3 1.0
CHB C:HEM801 3.4 45.8 1.0
CB C:CYS420 3.4 37.8 1.0
CHD C:HEM801 3.4 40.0 1.0
CHA C:HEM801 3.5 34.9 1.0
CA C:CYS420 4.2 36.8 1.0
C3B C:HEM801 4.3 40.2 1.0
C2B C:HEM801 4.3 36.3 1.0
C2C C:HEM801 4.3 40.9 1.0
C3D C:HEM801 4.3 26.1 1.0
C2D C:HEM801 4.3 21.8 1.0
C3A C:HEM801 4.3 47.6 1.0
C3C C:HEM801 4.3 40.5 1.0
C2A C:HEM801 4.3 40.1 1.0
C04 C:KL0803 4.4 31.8 1.0
C03 C:KL0803 4.4 34.7 1.0
C05 C:KL0803 4.6 43.6 1.0
NE1 C:TRP414 4.6 36.7 1.0
C02 C:KL0803 4.6 38.4 1.0
N C:GLY422 4.7 36.2 1.0
C06 C:KL0803 4.8 55.0 1.0
N01 C:KL0803 4.8 50.4 1.0
C C:CYS420 4.8 29.4 1.0
C07 C:KL0803 4.9 35.6 1.0
N C:VAL421 4.9 33.2 1.0

Iron binding site 4 out of 4 in 7ts8

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Iron binding site 4 out of 4 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Chloro-6-((5-(2-(Dimethylamino)Ethyl)- 2,3-Difluorophenyl)Ethynyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe802

b:36.1
occ:1.00
 FE D:HEM802 0.0 36.1 1.0
NB D:HEM802 1.9 24.7 1.0
NC D:HEM802 2.1 24.7 1.0
ND D:HEM802 2.1 28.3 1.0
NA D:HEM802 2.1 29.7 1.0
SG D:CYS420 2.3 34.5 1.0
C4B D:HEM802 2.8 33.3 1.0
C1C D:HEM802 3.0 27.5 1.0
C1B D:HEM802 3.0 35.7 1.0
C4A D:HEM802 3.1 23.5 1.0
C1D D:HEM802 3.1 36.6 1.0
C1A D:HEM802 3.2 29.3 1.0
C4C D:HEM802 3.2 31.6 1.0
C4D D:HEM802 3.2 35.9 1.0
CHC D:HEM802 3.2 26.2 1.0
CB D:CYS420 3.4 35.0 1.0
CHB D:HEM802 3.5 25.6 1.0
CHD D:HEM802 3.5 30.7 1.0
CHA D:HEM802 3.6 27.8 1.0
C3B D:HEM802 4.1 35.1 1.0
CA D:CYS420 4.1 37.8 1.0
C2B D:HEM802 4.1 32.6 1.0
C04 D:KL0804 4.2 59.6 1.0
C2C D:HEM802 4.3 31.1 1.0
C03 D:KL0804 4.3 53.7 1.0
C3A D:HEM802 4.3 31.0 1.0
C3C D:HEM802 4.3 39.1 1.0
C2A D:HEM802 4.4 30.4 1.0
C05 D:KL0804 4.4 65.8 1.0
C2D D:HEM802 4.4 23.5 1.0
C3D D:HEM802 4.4 36.2 1.0
NE1 D:TRP414 4.5 39.3 1.0
C02 D:KL0804 4.5 48.9 1.0
C07 D:KL0804 4.6 68.2 1.0
C06 D:KL0804 4.6 67.9 1.0
N D:GLY422 4.7 36.0 1.0
N01 D:KL0804 4.7 61.5 1.0
C D:CYS420 4.9 38.6 1.0
N D:VAL421 5.0 29.4 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 9 02:25:01 2024

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