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Iron in PDB 4uh2: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh2 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) 49.357 / 1.99
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.744, 111.040, 164.403, 90.00, 90.00, 90.00
R / Rfree (%) 17.93 / 21.55

Other elements in 4uh2:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine also contains other interesting chemical elements:

Fluorine (F) 6 atoms
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 N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh2). 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 N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh2:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uh2

Go back to Iron Binding Sites List in 4uh2
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:33.3
occ:1.00
 FE A:HEM750 0.0 33.3 1.0
ND A:HEM750 2.1 31.8 1.0
NC A:HEM750 2.1 29.0 1.0
NA A:HEM750 2.1 41.0 1.0
NB A:HEM750 2.1 41.1 1.0
SG A:CYS415 2.3 33.0 1.0
C4D A:HEM750 3.1 38.2 1.0
C1D A:HEM750 3.1 34.6 1.0
C1A A:HEM750 3.1 34.2 1.0
C4C A:HEM750 3.1 31.6 1.0
C1C A:HEM750 3.1 26.2 1.0
C1B A:HEM750 3.1 40.6 1.0
C4A A:HEM750 3.1 40.9 1.0
C4B A:HEM750 3.1 38.4 1.0
CB A:CYS415 3.4 28.4 1.0
CHA A:HEM750 3.4 36.9 1.0
CHD A:HEM750 3.4 31.9 1.0
CHB A:HEM750 3.5 38.2 1.0
CHC A:HEM750 3.5 30.9 1.0
CA A:CYS415 4.1 33.3 1.0
C04 A:S84800 4.2 57.4 1.0
C3D A:HEM750 4.3 39.2 1.0
C2D A:HEM750 4.3 35.9 1.0
C2B A:HEM750 4.3 38.2 1.0
C2A A:HEM750 4.3 40.2 1.0
C05 A:S84800 4.3 62.1 1.0
C3C A:HEM750 4.3 35.6 1.0
C2C A:HEM750 4.3 37.9 1.0
C3B A:HEM750 4.3 38.1 1.0
C03 A:S84800 4.3 54.9 1.0
C3A A:HEM750 4.4 36.2 1.0
NE1 A:TRP409 4.5 41.0 1.0
C07 A:S84800 4.6 54.0 1.0
C06 A:S84800 4.6 71.2 1.0
C02 A:S84800 4.7 51.7 1.0
N01 A:S84800 4.8 64.7 1.0
C A:CYS415 4.9 34.4 1.0
N A:GLY417 4.9 30.5 1.0
N A:VAL416 5.0 36.8 1.0

Iron binding site 2 out of 2 in 4uh2

Go back to Iron Binding Sites List in 4uh2
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine


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 N1-(3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Trifluoromethyl)Phenyl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:34.0
occ:1.00
 FE B:HEM750 0.0 34.0 1.0
NC B:HEM750 2.1 28.1 1.0
NB B:HEM750 2.1 39.6 1.0
ND B:HEM750 2.1 25.7 1.0
NA B:HEM750 2.1 37.7 1.0
SG B:CYS415 2.3 31.9 1.0
C1C B:HEM750 3.0 31.6 1.0
C4B B:HEM750 3.1 43.3 1.0
C4C B:HEM750 3.1 29.6 1.0
C1B B:HEM750 3.1 40.2 1.0
C1D B:HEM750 3.1 30.6 1.0
C4D B:HEM750 3.1 38.6 1.0
C1A B:HEM750 3.1 39.6 1.0
C4A B:HEM750 3.1 37.5 1.0
CB B:CYS415 3.3 27.9 1.0
CHC B:HEM750 3.4 35.8 1.0
CHD B:HEM750 3.4 30.3 1.0
CHA B:HEM750 3.5 38.3 1.0
CHB B:HEM750 3.5 38.4 1.0
CA B:CYS415 4.1 25.1 1.0
C04 B:S84800 4.1 54.8 1.0
C03 B:S84800 4.2 56.9 1.0
C2C B:HEM750 4.3 29.4 1.0
C3B B:HEM750 4.3 41.6 1.0
C3C B:HEM750 4.3 33.1 1.0
C2B B:HEM750 4.3 40.3 1.0
C2A B:HEM750 4.3 43.9 1.0
C3A B:HEM750 4.3 42.9 1.0
C3D B:HEM750 4.3 39.1 1.0
C2D B:HEM750 4.4 29.0 1.0
C05 B:S84800 4.4 62.4 1.0
C07 B:S84800 4.5 48.0 1.0
NE1 B:TRP409 4.5 33.5 1.0
C02 B:S84800 4.6 50.3 1.0
C06 B:S84800 4.8 63.2 1.0
C B:CYS415 4.8 30.9 1.0
N B:GLY417 4.8 35.1 1.0
N01 B:S84800 4.9 56.0 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Mon Aug 5 13:25:50 2024

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