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Iron in PDB 7ts5: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine, PDB code: 7ts5 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) 41.32 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 52.21, 164.6, 117.96, 90, 90.01, 90
R / Rfree (%) 21.3 / 25.7

Other elements in 7ts5:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine (pdb code 7ts5). 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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine, PDB code: 7ts5:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in 7ts5

Go back to Iron Binding Sites List in 7ts5
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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:17.2
occ:1.00
 FE A:HEM801 0.0 17.2 1.0
ND A:HEM801 2.0 14.7 1.0
NB A:HEM801 2.1 15.1 1.0
NA A:HEM801 2.1 13.9 1.0
NC A:HEM801 2.1 8.1 1.0
SG A:CYS420 2.3 20.0 1.0
C1D A:HEM801 3.0 19.9 1.0
C4C A:HEM801 3.1 13.1 1.0
C4D A:HEM801 3.1 21.6 1.0
C1B A:HEM801 3.1 19.1 1.0
C4A A:HEM801 3.1 18.8 1.0
C4B A:HEM801 3.1 24.1 1.0
C1A A:HEM801 3.1 13.5 1.0
C1C A:HEM801 3.1 13.3 1.0
CB A:CYS420 3.3 17.4 1.0
CHD A:HEM801 3.4 18.6 1.0
CHB A:HEM801 3.4 14.2 1.0
CHC A:HEM801 3.5 13.4 1.0
CHA A:HEM801 3.5 16.5 1.0
C04 A:K9C803 4.0 23.5 1.0
C03 A:K9C803 4.1 21.5 1.0
CA A:CYS420 4.1 17.2 1.0
C07 A:K9C803 4.2 26.7 1.0
C2D A:HEM801 4.2 18.7 1.0
C3D A:HEM801 4.3 19.9 1.0
C2B A:HEM801 4.3 22.0 1.0
C3C A:HEM801 4.3 14.2 1.0
C3A A:HEM801 4.3 21.1 1.0
C3B A:HEM801 4.3 28.2 1.0
C2A A:HEM801 4.3 17.8 1.0
C2C A:HEM801 4.4 18.8 1.0
NE1 A:TRP414 4.4 17.2 1.0
C05 A:K9C803 4.6 19.3 1.0
C02 A:K9C803 4.6 13.8 1.0
N A:GLY422 4.9 18.4 1.0
C A:CYS420 4.9 13.6 1.0

Iron binding site 2 out of 4 in 7ts5

Go back to Iron Binding Sites List in 7ts5
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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:18.0
occ:1.00
 FE B:HEM802 0.0 18.0 1.0
ND B:HEM802 2.0 15.5 1.0
NA B:HEM802 2.0 18.4 1.0
NC B:HEM802 2.1 16.4 1.0
NB B:HEM802 2.1 19.6 1.0
SG B:CYS420 2.3 21.3 1.0
C1D B:HEM802 3.0 23.2 1.0
C4D B:HEM802 3.0 16.3 1.0
C1A B:HEM802 3.0 14.9 1.0
C4C B:HEM802 3.1 13.0 1.0
C4A B:HEM802 3.1 17.9 1.0
C1C B:HEM802 3.1 17.6 1.0
C1B B:HEM802 3.1 20.1 1.0
C4B B:HEM802 3.1 23.4 1.0
CHD B:HEM802 3.4 17.9 1.0
CHA B:HEM802 3.4 14.5 1.0
CB B:CYS420 3.4 15.9 1.0
CHB B:HEM802 3.4 14.4 1.0
CHC B:HEM802 3.5 15.4 1.0
C03 B:K9C804 4.0 18.6 1.0
C04 B:K9C804 4.0 17.3 1.0
CA B:CYS420 4.2 20.3 1.0
C2D B:HEM802 4.2 23.9 1.0
C3D B:HEM802 4.2 23.2 1.0
C2A B:HEM802 4.3 19.9 1.0
C3A B:HEM802 4.3 14.7 1.0
C07 B:K9C804 4.3 19.5 1.0
C3C B:HEM802 4.3 15.6 1.0
C2C B:HEM802 4.3 11.7 1.0
C2B B:HEM802 4.3 18.5 1.0
C3B B:HEM802 4.3 22.7 1.0
NE1 B:TRP414 4.4 17.0 1.0
C02 B:K9C804 4.5 16.3 1.0
C05 B:K9C804 4.5 19.5 1.0
N B:GLY422 4.9 19.6 1.0
C06 B:K9C804 4.9 18.9 1.0
N01 B:K9C804 4.9 15.5 1.0
C B:CYS420 4.9 10.5 1.0

Iron binding site 3 out of 4 in 7ts5

Go back to Iron Binding Sites List in 7ts5
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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Fe801

b:17.9
occ:1.00
 FE C:HEM801 0.0 17.9 1.0
ND C:HEM801 2.0 17.5 1.0
NC C:HEM801 2.1 15.0 1.0
NB C:HEM801 2.1 21.6 1.0
NA C:HEM801 2.1 15.6 1.0
SG C:CYS420 2.4 21.3 1.0
C1D C:HEM801 3.0 20.6 1.0
C4C C:HEM801 3.0 15.4 1.0
C4D C:HEM801 3.1 20.7 1.0
C1B C:HEM801 3.1 24.9 1.0
C1C C:HEM801 3.1 15.8 1.0
C4A C:HEM801 3.1 16.9 1.0
C1A C:HEM801 3.1 14.4 1.0
C4B C:HEM801 3.1 20.5 1.0
CHD C:HEM801 3.4 16.9 1.0
CB C:CYS420 3.4 19.3 1.0
CHB C:HEM801 3.5 20.6 1.0
CHA C:HEM801 3.5 16.5 1.0
CHC C:HEM801 3.5 14.3 1.0
C03 C:K9C803 4.0 21.8 1.0
C04 C:K9C803 4.0 18.1 1.0
CA C:CYS420 4.1 16.7 1.0
C2D C:HEM801 4.2 19.6 1.0
C3D C:HEM801 4.3 22.2 1.0
C07 C:K9C803 4.3 23.7 1.0
C3C C:HEM801 4.3 15.2 1.0
C2C C:HEM801 4.3 19.3 1.0
C2B C:HEM801 4.3 20.3 1.0
C2A C:HEM801 4.3 18.9 1.0
C3A C:HEM801 4.3 22.1 1.0
C3B C:HEM801 4.3 22.4 1.0
NE1 C:TRP414 4.5 15.9 1.0
C02 C:K9C803 4.5 21.0 1.0
C05 C:K9C803 4.6 16.1 1.0
N C:GLY422 4.8 20.5 1.0
C C:CYS420 4.8 13.5 1.0
N C:VAL421 4.9 19.8 1.0
N01 C:K9C803 5.0 22.7 1.0
C06 C:K9C803 5.0 23.1 1.0

Iron binding site 4 out of 4 in 7ts5

Go back to Iron Binding Sites List in 7ts5
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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)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-Methyl-6-(3-(Methylamino)Prop-1-Yn-1- Yl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Fe801

b:18.2
occ:1.00
 FE D:HEM801 0.0 18.2 1.0
ND D:HEM801 2.0 17.6 1.0
NB D:HEM801 2.1 25.8 1.0
NC D:HEM801 2.1 18.5 1.0
NA D:HEM801 2.1 13.6 1.0
SG D:CYS420 2.3 19.5 1.0
C1D D:HEM801 3.0 20.9 1.0
C4D D:HEM801 3.1 21.6 1.0
C1A D:HEM801 3.1 13.2 1.0
C4C D:HEM801 3.1 13.9 1.0
C1C D:HEM801 3.1 15.8 1.0
C4B D:HEM801 3.1 22.1 1.0
C4A D:HEM801 3.1 17.3 1.0
C1B D:HEM801 3.1 22.6 1.0
CB D:CYS420 3.3 12.9 1.0
CHD D:HEM801 3.4 20.5 1.0
CHA D:HEM801 3.5 15.5 1.0
CHC D:HEM801 3.5 15.7 1.0
CHB D:HEM801 3.5 16.4 1.0
C04 D:K9C803 4.0 19.4 1.0
C03 D:K9C803 4.1 21.3 1.0
CA D:CYS420 4.1 14.2 1.0
C07 D:K9C803 4.3 20.2 1.0
C2D D:HEM801 4.3 21.2 1.0
C3D D:HEM801 4.3 22.0 1.0
C2A D:HEM801 4.3 20.5 1.0
C3C D:HEM801 4.3 20.3 1.0
NE1 D:TRP414 4.3 17.5 1.0
C3B D:HEM801 4.3 25.2 1.0
C2B D:HEM801 4.3 22.1 1.0
C2C D:HEM801 4.3 12.5 1.0
C3A D:HEM801 4.3 16.8 1.0
C05 D:K9C803 4.5 18.9 1.0
C02 D:K9C803 4.6 16.1 1.0
C D:CYS420 4.8 16.3 1.0
N D:GLY422 4.8 23.5 1.0
C06 D:K9C803 5.0 20.4 1.0
CD1 D:TRP414 5.0 16.6 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 02:21:28 2024

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