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Iron in PDB 6po8: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile

All present enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile:
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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile, PDB code: 6po8 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) 38.49 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.141, 121.646, 164.858, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 21.4

Other elements in 6po8:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile 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 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile (pdb code 6po8). 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 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile, PDB code: 6po8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6po8

Go back to Iron Binding Sites List in 6po8
Iron binding site 1 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:26.0
occ:1.00
 FE A:HEM801 0.0 26.0 1.0
NB A:HEM801 2.0 21.4 1.0
ND A:HEM801 2.0 25.3 1.0
NA A:HEM801 2.1 28.1 1.0
NC A:HEM801 2.1 27.4 1.0
SG A:CYS420 2.4 25.0 1.0
C1B A:HEM801 3.0 27.7 1.0
C4D A:HEM801 3.1 25.4 1.0
C1D A:HEM801 3.1 27.2 1.0
C4B A:HEM801 3.1 28.6 1.0
C4C A:HEM801 3.1 22.8 1.0
C4A A:HEM801 3.1 24.1 1.0
C1A A:HEM801 3.1 21.6 1.0
C1C A:HEM801 3.1 22.7 1.0
CB A:CYS420 3.4 17.7 1.0
CHD A:HEM801 3.4 22.8 1.0
CHB A:HEM801 3.4 26.2 1.0
CHA A:HEM801 3.4 29.8 1.0
CHC A:HEM801 3.4 26.2 1.0
C04 A:OUM803 3.8 42.2 1.0
C11 A:OUM803 4.0 42.1 1.0
C05 A:OUM803 4.1 59.0 1.0
C03 A:OUM803 4.1 29.9 1.0
CA A:CYS420 4.1 18.6 1.0
C2B A:HEM801 4.2 28.5 1.0
C3D A:HEM801 4.3 29.5 1.0
C2D A:HEM801 4.3 24.0 1.0
C3B A:HEM801 4.3 26.6 1.0
C3C A:HEM801 4.3 22.1 1.0
C3A A:HEM801 4.3 25.1 1.0
C2A A:HEM801 4.3 28.5 1.0
C2C A:HEM801 4.3 21.5 1.0
NE1 A:TRP414 4.4 25.1 1.0
C06 A:OUM803 4.5 75.1 1.0
C10 A:OUM803 4.6 52.2 1.0
C02 A:OUM803 4.6 30.3 1.0
N A:GLY422 4.8 26.7 1.0
N01 A:OUM803 4.9 35.7 1.0
C A:CYS420 4.9 23.3 1.0
N A:VAL421 5.0 26.4 1.0

Iron binding site 2 out of 2 in 6po8

Go back to Iron Binding Sites List in 6po8
Iron binding site 2 out of 2 in the Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 4-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile


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-((4-(2-Amino-4-Methylquinolin-7-Yl)-2- (Aminomethyl)Phenoxy)Methyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:27.0
occ:1.00
 FE B:HEM802 0.0 27.0 1.0
ND B:HEM802 2.0 23.0 1.0
NB B:HEM802 2.1 22.6 1.0
NC B:HEM802 2.1 25.5 1.0
NA B:HEM802 2.1 28.8 1.0
SG B:CYS420 2.4 25.6 1.0
C4D B:HEM802 3.0 29.5 1.0
C4B B:HEM802 3.1 32.7 1.0
C1D B:HEM802 3.1 31.7 1.0
C1C B:HEM802 3.1 29.2 1.0
C1A B:HEM802 3.1 26.9 1.0
C1B B:HEM802 3.1 24.4 1.0
C4C B:HEM802 3.1 27.4 1.0
C4A B:HEM802 3.1 26.8 1.0
CB B:CYS420 3.3 22.7 1.0
CHA B:HEM802 3.4 23.7 1.0
CHC B:HEM802 3.4 24.1 1.0
CHD B:HEM802 3.5 30.3 1.0
CHB B:HEM802 3.5 30.1 1.0
C04 B:OUM804 3.8 50.3 1.0
C11 B:OUM804 3.9 57.6 1.0
CA B:CYS420 4.1 22.9 1.0
C05 B:OUM804 4.1 55.1 1.0
C03 B:OUM804 4.2 34.5 1.0
C3D B:HEM802 4.2 30.1 1.0
C2D B:HEM802 4.3 28.6 1.0
C3B B:HEM802 4.3 32.6 1.0
C2B B:HEM802 4.3 27.9 1.0
C2C B:HEM802 4.3 30.8 1.0
NE1 B:TRP414 4.3 26.6 1.0
C2A B:HEM802 4.3 28.3 1.0
C3C B:HEM802 4.3 24.5 1.0
C3A B:HEM802 4.4 28.5 1.0
C06 B:OUM804 4.4 70.1 1.0
C10 B:OUM804 4.8 50.6 1.0
C02 B:OUM804 4.8 37.3 1.0
N B:GLY422 4.8 25.3 1.0
C B:CYS420 4.9 26.1 1.0
CD1 B:TRP414 5.0 26.8 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 06:21:03 2024

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