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Iron in PDB 6pna: Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4- Methylquinolin-2-Amine

Enzymatic activity of Structure of Human Neuronal Nitric Oxide Synthase R354A/G357D Mutant Heme Domain in Complex with 7-(4-(2-Aminoethyl)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-(4-(2-Aminoethyl)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-(4-(2-Aminoethyl)Phenyl)-4- Methylquinolin-2-Amine, PDB code: 6pna 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) 43.99 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.050, 122.250, 164.640, 90.00, 90.00, 90.00
R / Rfree (%) 19.5 / 24.4

Other elements in 6pna:

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

Iron binding site 1 out of 2 in 6pna

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

b:22.4
occ:1.00
 FE A:HEM801 0.0 22.4 1.0
ND A:HEM801 2.0 20.0 1.0
NC A:HEM801 2.0 19.5 1.0
NA A:HEM801 2.1 25.9 1.0
NB A:HEM801 2.1 14.7 1.0
SG A:CYS420 2.4 24.1 1.0
C4C A:HEM801 3.0 21.9 1.0
C1D A:HEM801 3.1 29.6 1.0
C4D A:HEM801 3.1 26.5 1.0
C1A A:HEM801 3.1 23.9 1.0
C1B A:HEM801 3.1 28.0 1.0
C1C A:HEM801 3.1 19.9 1.0
C4A A:HEM801 3.1 25.4 1.0
C4B A:HEM801 3.1 26.0 1.0
CB A:CYS420 3.4 18.3 1.0
CHD A:HEM801 3.4 22.1 1.0
CHA A:HEM801 3.4 19.8 1.0
CHB A:HEM801 3.5 22.2 1.0
CHC A:HEM801 3.5 19.4 1.0
C04 A:M16803 3.9 28.1 1.0
C03 A:M16803 4.0 16.0 1.0
C11 A:M16803 4.1 24.7 1.0
CA A:CYS420 4.1 22.4 1.0
C05 A:M16803 4.2 34.0 1.0
C3C A:HEM801 4.3 20.4 1.0
C2A A:HEM801 4.3 21.4 1.0
C3D A:HEM801 4.3 26.6 1.0
C2B A:HEM801 4.3 23.4 1.0
C2D A:HEM801 4.3 22.8 1.0
C2C A:HEM801 4.3 16.6 1.0
C3A A:HEM801 4.3 19.1 1.0
C3B A:HEM801 4.3 15.9 1.0
NE1 A:TRP414 4.5 18.0 1.0
C02 A:M16803 4.5 25.8 1.0
C10 A:M16803 4.7 29.1 1.0
C06 A:M16803 4.7 42.6 1.0
N A:GLY422 4.8 19.1 1.0
N01 A:M16803 4.8 21.0 1.0
C A:CYS420 4.9 25.5 1.0
N A:VAL421 5.0 27.4 1.0

Iron binding site 2 out of 2 in 6pna

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

b:23.0
occ:1.00
 FE B:HEM801 0.0 23.0 1.0
ND B:HEM801 2.0 20.8 1.0
NC B:HEM801 2.1 19.1 1.0
NA B:HEM801 2.1 23.9 1.0
NB B:HEM801 2.1 23.0 1.0
SG B:CYS420 2.3 23.6 1.0
C1D B:HEM801 3.0 30.2 1.0
C4D B:HEM801 3.0 31.3 1.0
C4C B:HEM801 3.1 14.8 1.0
C1A B:HEM801 3.1 21.8 1.0
C1C B:HEM801 3.1 28.1 1.0
C4B B:HEM801 3.1 26.6 1.0
C4A B:HEM801 3.1 21.0 1.0
C1B B:HEM801 3.1 23.8 1.0
CB B:CYS420 3.2 20.3 1.0
CHD B:HEM801 3.4 26.5 1.0
CHA B:HEM801 3.4 22.7 1.0
CHC B:HEM801 3.5 25.9 1.0
CHB B:HEM801 3.5 18.0 1.0
C04 B:M16803 3.8 29.7 1.0
C11 B:M16803 3.9 41.7 1.0
C03 B:M16803 4.0 25.9 1.0
CA B:CYS420 4.1 20.6 1.0
C05 B:M16803 4.1 31.4 1.0
C2D B:HEM801 4.3 24.1 1.0
C3D B:HEM801 4.3 29.1 1.0
C3C B:HEM801 4.3 23.4 1.0
C2A B:HEM801 4.3 23.2 1.0
C2C B:HEM801 4.4 29.2 1.0
C3A B:HEM801 4.4 26.2 1.0
C2B B:HEM801 4.4 22.7 1.0
C3B B:HEM801 4.4 25.8 1.0
NE1 B:TRP414 4.4 20.1 1.0
C02 B:M16803 4.5 24.4 1.0
C06 B:M16803 4.6 41.0 1.0
C10 B:M16803 4.7 34.9 1.0
N B:GLY422 4.8 29.0 1.0
C B:CYS420 4.8 21.0 1.0
N01 B:M16803 4.8 32.7 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 06:17:46 2024

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