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Iron in PDB 6poa: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3- 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-(Pyridin-3- 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-(Pyridin-3- 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-(Pyridin-3- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6poa 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) 39.57 / 1.81
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.285, 122.292, 164.947, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 23.6

Other elements in 6poa:

The structure of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(3-(Aminomethyl)-4-(Pyridin-3- 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-(Pyridin-3- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine (pdb code 6poa). 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-(Pyridin-3- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6poa:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 6poa

Go back to Iron Binding Sites List in 6poa
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-(Pyridin-3- 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-(Pyridin-3- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:37.0
occ:1.00
 FE A:HEM801 0.0 37.0 1.0
ND A:HEM801 2.0 32.0 1.0
NB A:HEM801 2.0 32.1 1.0
NC A:HEM801 2.1 35.2 1.0
NA A:HEM801 2.1 37.0 1.0
SG A:CYS420 2.4 37.1 1.0
C4D A:HEM801 3.0 41.7 1.0
C4B A:HEM801 3.0 38.3 1.0
C1D A:HEM801 3.0 44.6 1.0
C1A A:HEM801 3.1 34.2 1.0
C1B A:HEM801 3.1 40.9 1.0
C1C A:HEM801 3.1 33.1 1.0
C4C A:HEM801 3.1 32.6 1.0
C4A A:HEM801 3.1 36.0 1.0
CB A:CYS420 3.4 30.9 1.0
CHA A:HEM801 3.4 40.0 1.0
CHC A:HEM801 3.4 33.9 1.0
CHD A:HEM801 3.5 36.6 1.0
CHB A:HEM801 3.5 34.6 1.0
C04 A:OUS803 3.9 43.2 1.0
C05 A:OUS803 3.9 44.1 1.0
CA A:CYS420 4.2 34.5 1.0
C03 A:OUS803 4.2 37.5 1.0
C3D A:HEM801 4.2 43.4 1.0
C2D A:HEM801 4.2 37.7 1.0
C3B A:HEM801 4.2 40.1 1.0
C2B A:HEM801 4.3 35.1 1.0
C10 A:OUS803 4.3 43.6 1.0
C11 A:OUS803 4.3 37.2 1.0
C06 A:OUS803 4.3 50.8 1.0
C2A A:HEM801 4.3 40.7 1.0
C2C A:HEM801 4.3 35.0 1.0
C3C A:HEM801 4.4 32.3 1.0
C3A A:HEM801 4.4 36.1 1.0
NE1 A:TRP414 4.4 33.3 1.0
C02 A:OUS803 4.5 42.5 1.0
N01 A:OUS803 4.5 41.4 1.0
N A:GLY422 4.8 36.2 1.0
C A:CYS420 4.9 31.5 1.0
C09 A:OUS803 5.0 41.0 1.0
N A:VAL421 5.0 34.6 1.0

Iron binding site 2 out of 2 in 6poa

Go back to Iron Binding Sites List in 6poa
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-(Pyridin-3- 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-(Pyridin-3- Ylmethoxy)Phenyl)-4-Methylquinolin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe802

b:36.6
occ:1.00
 FE B:HEM802 0.0 36.6 1.0
ND B:HEM802 2.0 36.0 1.0
NB B:HEM802 2.0 33.9 1.0
NA B:HEM802 2.1 42.5 1.0
NC B:HEM802 2.1 35.8 1.0
SG B:CYS420 2.3 38.1 1.0
C4D B:HEM802 3.0 44.6 1.0
C1D B:HEM802 3.0 46.4 1.0
C4B B:HEM802 3.0 45.9 1.0
C1C B:HEM802 3.1 34.9 1.0
C1B B:HEM802 3.1 43.6 1.0
C1A B:HEM802 3.1 36.8 1.0
C4C B:HEM802 3.1 33.5 1.0
C4A B:HEM802 3.2 34.1 1.0
CB B:CYS420 3.3 37.0 1.0
CHC B:HEM802 3.4 35.5 1.0
CHA B:HEM802 3.4 39.0 1.0
CHD B:HEM802 3.5 37.0 1.0
CHB B:HEM802 3.5 37.0 1.0
C04 B:OUS804 3.8 42.9 1.0
C05 B:OUS804 4.0 42.5 1.0
CA B:CYS420 4.1 33.0 1.0
C03 B:OUS804 4.1 41.8 1.0
C11 B:OUS804 4.2 55.1 1.0
C2D B:HEM802 4.2 38.6 1.0
C3D B:HEM802 4.2 45.7 1.0
C3B B:HEM802 4.3 43.0 1.0
C2B B:HEM802 4.3 40.4 1.0
C06 B:OUS804 4.3 50.3 1.0
C2A B:HEM802 4.3 43.1 1.0
C3A B:HEM802 4.4 44.5 1.0
C2C B:HEM802 4.4 41.5 1.0
C3C B:HEM802 4.4 35.3 1.0
C10 B:OUS804 4.4 47.6 1.0
NE1 B:TRP414 4.4 36.8 1.0
C02 B:OUS804 4.6 42.8 1.0
N01 B:OUS804 4.7 43.4 1.0
N B:GLY422 4.8 42.3 1.0
C B:CYS420 4.8 34.7 1.0
N B:VAL421 5.0 37.4 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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