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Iron in PDB 6pot: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-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 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pot 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) 68.24 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.370, 122.760, 164.179, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 23.9

Other elements in 6pot:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

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 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine (pdb code 6pot). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pot:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6pot

Go back to Iron Binding Sites List in 6pot
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-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 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:37.3
occ:1.00
 FE A:HEM801 0.0 37.3 1.0
NB A:HEM801 2.0 28.8 1.0
ND A:HEM801 2.0 31.2 1.0
NA A:HEM801 2.0 40.2 1.0
NC A:HEM801 2.1 30.6 1.0
SG A:CYS420 2.4 36.9 1.0
C1B A:HEM801 3.0 36.9 1.0
C4B A:HEM801 3.0 35.2 1.0
C4A A:HEM801 3.0 43.4 1.0
C1D A:HEM801 3.0 39.6 1.0
C4D A:HEM801 3.1 44.2 1.0
C4C A:HEM801 3.1 38.0 1.0
C1C A:HEM801 3.1 37.8 1.0
C1A A:HEM801 3.1 33.1 1.0
CHB A:HEM801 3.4 33.4 1.0
CB A:CYS420 3.4 34.3 1.0
CHD A:HEM801 3.4 42.3 1.0
CHC A:HEM801 3.4 35.8 1.0
CHA A:HEM801 3.5 34.9 1.0
C04 A:OU7803 3.8 49.2 1.0
C05 A:OU7803 3.9 49.0 1.0
C03 A:OU7803 4.1 50.6 1.0
C11 A:OU7803 4.1 44.6 1.0
CA A:CYS420 4.1 32.2 1.0
C2B A:HEM801 4.2 31.8 1.0
C3B A:HEM801 4.2 38.9 1.0
C2D A:HEM801 4.3 29.9 1.0
C3A A:HEM801 4.3 42.9 1.0
C3D A:HEM801 4.3 45.4 1.0
C2A A:HEM801 4.3 43.0 1.0
C3C A:HEM801 4.3 39.4 1.0
C2C A:HEM801 4.3 36.6 1.0
C06 A:OU7803 4.3 57.8 1.0
C10 A:OU7803 4.4 46.2 1.0
NE1 A:TRP414 4.4 29.5 1.0
C02 A:OU7803 4.5 51.2 1.0
N01 A:OU7803 4.6 47.9 1.0
N A:GLY422 4.7 41.4 1.0
C A:CYS420 4.9 36.0 1.0

Iron binding site 2 out of 2 in 6pot

Go back to Iron Binding Sites List in 6pot
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-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 7-(3-(Aminomethyl)-4-(Thiazol-5- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:39.3
occ:1.00
 FE B:HEM802 0.0 39.3 1.0
ND B:HEM802 2.0 38.4 1.0
NB B:HEM802 2.1 35.7 1.0
NA B:HEM802 2.1 42.5 1.0
NC B:HEM802 2.1 36.6 1.0
SG B:CYS420 2.4 43.1 1.0
C4D B:HEM802 3.0 50.0 1.0
C4B B:HEM802 3.0 43.0 1.0
C1D B:HEM802 3.1 47.7 1.0
C1C B:HEM802 3.1 37.1 1.0
C1A B:HEM802 3.1 46.2 1.0
C1B B:HEM802 3.1 45.2 1.0
C4A B:HEM802 3.1 37.9 1.0
C4C B:HEM802 3.1 38.2 1.0
CB B:CYS420 3.4 46.1 1.0
CHC B:HEM802 3.4 39.3 1.0
CHA B:HEM802 3.4 43.2 1.0
CHD B:HEM802 3.5 43.0 1.0
CHB B:HEM802 3.5 39.8 1.0
C04 B:OU7804 3.7 48.8 1.0
C05 B:OU7804 3.9 43.0 1.0
C11 B:OU7804 4.0 65.5 1.0
C03 B:OU7804 4.0 41.4 1.0
CA B:CYS420 4.2 35.4 1.0
C3D B:HEM802 4.2 50.8 1.0
C06 B:OU7804 4.3 56.5 1.0
C2D B:HEM802 4.3 41.6 1.0
C3B B:HEM802 4.3 44.9 1.0
C2B B:HEM802 4.3 39.3 1.0
C2A B:HEM802 4.3 47.7 1.0
C2C B:HEM802 4.3 40.7 1.0
C3A B:HEM802 4.3 45.8 1.0
C3C B:HEM802 4.3 39.8 1.0
NE1 B:TRP414 4.4 36.0 1.0
C10 B:OU7804 4.4 49.7 1.0
C02 B:OU7804 4.5 44.6 1.0
N01 B:OU7804 4.7 54.2 1.0
N B:GLY422 4.8 46.4 1.0
C B:CYS420 4.9 31.6 1.0
N B:VAL421 5.0 41.9 1.0

Reference:

M.A.Cinelli, C.T.Reidl, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target An Isoform-Specific Aspartate. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32302123
DOI: 10.1021/ACS.JMEDCHEM.9B01573
Page generated: Wed Aug 7 06:21:09 2024

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