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Iron in PDB 6pmv: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 7-(4-(2-Aminoethyl)Phenyl)-4-Methylquinolin-2-Amine, PDB code: 6pmv 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) 82.06 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.730, 112.110, 164.110, 90.00, 90.00, 90.00
R / Rfree (%) 20.9 / 25.4

Other elements in 6pmv:

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

Iron binding site 1 out of 2 in 6pmv

Go back to Iron Binding Sites List in 6pmv
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:34.4
occ:1.00
 FE A:HEM801 0.0 34.4 1.0
ND A:HEM801 2.0 30.0 1.0
NB A:HEM801 2.1 38.5 1.0
NC A:HEM801 2.1 27.4 1.0
NA A:HEM801 2.1 39.3 1.0
SG A:CYS415 2.4 33.9 1.0
C1D A:HEM801 3.0 40.5 1.0
C4D A:HEM801 3.0 43.1 1.0
C4C A:HEM801 3.1 33.9 1.0
C1B A:HEM801 3.1 37.1 1.0
C4A A:HEM801 3.1 42.8 1.0
C1C A:HEM801 3.1 29.4 1.0
C1A A:HEM801 3.1 38.8 1.0
C4B A:HEM801 3.1 41.0 1.0
CHD A:HEM801 3.4 38.0 1.0
CB A:CYS415 3.4 25.3 1.0
CHB A:HEM801 3.4 40.5 1.0
CHA A:HEM801 3.5 36.2 1.0
CHC A:HEM801 3.5 32.5 1.0
C04 A:M16803 3.9 42.5 1.0
C05 A:M16803 4.0 48.0 1.0
CA A:CYS415 4.1 26.6 1.0
C03 A:M16803 4.2 38.4 1.0
C2D A:HEM801 4.2 42.0 1.0
C3D A:HEM801 4.2 49.0 1.0
C11 A:M16803 4.3 47.5 1.0
C3C A:HEM801 4.3 35.9 1.0
C2B A:HEM801 4.3 45.5 1.0
C3A A:HEM801 4.3 36.0 1.0
C3B A:HEM801 4.4 39.0 1.0
C2C A:HEM801 4.4 31.1 1.0
C2A A:HEM801 4.4 46.8 1.0
C10 A:M16803 4.4 50.9 1.0
C06 A:M16803 4.4 53.0 1.0
NE1 A:TRP409 4.4 37.8 1.0
C02 A:M16803 4.5 39.5 1.0
N01 A:M16803 4.6 45.4 1.0
C A:CYS415 4.8 30.6 1.0
N A:GLY417 4.8 43.0 1.0
N A:VAL416 4.9 41.9 1.0

Iron binding site 2 out of 2 in 6pmv

Go back to Iron Binding Sites List in 6pmv
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase 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 Rat Neuronal Nitric Oxide Synthase 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:35.1
occ:1.00
 FE B:HEM801 0.0 35.1 1.0
ND B:HEM801 2.0 27.9 1.0
NB B:HEM801 2.0 37.7 1.0
NC B:HEM801 2.1 29.6 1.0
NA B:HEM801 2.1 27.7 1.0
SG B:CYS415 2.4 34.8 1.0
C1D B:HEM801 3.0 37.8 1.0
C4B B:HEM801 3.0 40.8 1.0
C4D B:HEM801 3.1 29.9 1.0
C4C B:HEM801 3.1 32.4 1.0
C1C B:HEM801 3.1 31.2 1.0
C1B B:HEM801 3.1 37.4 1.0
C1A B:HEM801 3.1 34.0 1.0
C4A B:HEM801 3.2 36.8 1.0
CHD B:HEM801 3.4 42.8 1.0
CHC B:HEM801 3.4 33.4 1.0
CB B:CYS415 3.4 28.5 1.0
CHA B:HEM801 3.5 26.8 1.0
CHB B:HEM801 3.5 34.0 1.0
C04 B:M16803 3.7 49.6 1.0
C05 B:M16803 3.9 50.1 1.0
C03 B:M16803 4.0 43.8 1.0
C11 B:M16803 4.0 52.9 1.0
CA B:CYS415 4.1 30.0 1.0
C2D B:HEM801 4.2 38.5 1.0
C3D B:HEM801 4.2 37.9 1.0
C3B B:HEM801 4.3 40.7 1.0
C2B B:HEM801 4.3 39.8 1.0
C3C B:HEM801 4.3 28.5 1.0
C2C B:HEM801 4.3 33.0 1.0
C06 B:M16803 4.4 55.8 1.0
C3A B:HEM801 4.4 39.0 1.0
C2A B:HEM801 4.4 43.8 1.0
C10 B:M16803 4.4 52.2 1.0
NE1 B:TRP409 4.4 33.0 1.0
C02 B:M16803 4.5 43.9 1.0
N01 B:M16803 4.6 46.9 1.0
C B:CYS415 4.8 30.5 1.0
N B:GLY417 4.8 45.2 1.0
N B:VAL416 4.9 34.9 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 05:45:46 2024

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