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Iron in PDB 4uh4: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uh4 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) 92.19 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.902, 110.792, 164.261, 90.00, 90.00, 90.00
R / Rfree (%) 19.076 / 22.362

Other elements in 4uh4:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile 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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile (pdb code 4uh4). 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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uh4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uh4

Go back to Iron Binding Sites List in 4uh4
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:28.5
occ:1.00
 FE A:HEM750 0.0 28.5 1.0
NC A:HEM750 2.0 27.4 1.0
NA A:HEM750 2.0 31.3 1.0
ND A:HEM750 2.1 29.0 1.0
NB A:HEM750 2.1 30.7 1.0
SG A:CYS415 2.3 29.7 1.0
C4C A:HEM750 3.0 27.8 1.0
C1D A:HEM750 3.1 28.2 1.0
C1C A:HEM750 3.1 28.5 1.0
C4A A:HEM750 3.1 30.6 1.0
C4B A:HEM750 3.1 31.5 1.0
C4D A:HEM750 3.1 30.5 1.0
C1A A:HEM750 3.2 30.1 1.0
C1B A:HEM750 3.2 30.5 1.0
CB A:CYS415 3.3 28.3 1.0
CHD A:HEM750 3.4 28.3 1.0
CHB A:HEM750 3.5 29.9 1.0
CHC A:HEM750 3.5 30.1 1.0
CHA A:HEM750 3.6 30.6 1.0
C04 A:Q1T800 4.1 22.8 1.0
CA A:CYS415 4.1 27.2 1.0
C03 A:Q1T800 4.2 21.4 1.0
C3C A:HEM750 4.3 28.2 1.0
C2C A:HEM750 4.4 28.5 1.0
NE1 A:TRP409 4.4 28.6 1.0
C2D A:HEM750 4.4 28.9 1.0
C3A A:HEM750 4.4 32.0 1.0
C2A A:HEM750 4.4 31.0 1.0
C3D A:HEM750 4.4 29.6 1.0
C3B A:HEM750 4.5 32.5 1.0
C07 A:Q1T800 4.5 22.7 1.0
C05 A:Q1T800 4.5 23.8 1.0
C2B A:HEM750 4.5 32.5 1.0
C02 A:Q1T800 4.6 21.8 1.0
N A:GLY417 4.7 28.9 1.0
C A:CYS415 4.8 27.6 1.0
C06 A:Q1T800 4.8 27.1 1.0
N01 A:Q1T800 4.9 24.2 1.0
CD1 A:TRP409 5.0 28.2 1.0
N A:VAL416 5.0 27.0 1.0

Iron binding site 2 out of 2 in 4uh4

Go back to Iron Binding Sites List in 4uh4
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:27.4
occ:1.00
 FE B:HEM750 0.0 27.4 1.0
NC B:HEM750 2.0 26.9 1.0
NA B:HEM750 2.0 30.4 1.0
NB B:HEM750 2.1 28.5 1.0
ND B:HEM750 2.1 29.0 1.0
SG B:CYS415 2.4 25.2 1.0
C4C B:HEM750 3.1 26.8 1.0
C1C B:HEM750 3.1 28.1 1.0
C4A B:HEM750 3.1 29.5 1.0
C4B B:HEM750 3.1 30.4 1.0
C1D B:HEM750 3.1 28.3 1.0
C1A B:HEM750 3.1 29.1 1.0
C1B B:HEM750 3.1 29.1 1.0
C4D B:HEM750 3.2 28.4 1.0
CB B:CYS415 3.4 23.3 1.0
CHD B:HEM750 3.4 26.9 1.0
CHC B:HEM750 3.5 29.3 1.0
CHB B:HEM750 3.5 29.5 1.0
CHA B:HEM750 3.5 28.4 1.0
C04 B:Q1T800 4.2 31.8 1.0
CA B:CYS415 4.2 23.6 1.0
C03 B:Q1T800 4.2 30.2 1.0
C3C B:HEM750 4.3 26.9 1.0
C2C B:HEM750 4.4 27.6 1.0
C3A B:HEM750 4.4 30.3 1.0
C2A B:HEM750 4.4 31.0 1.0
C3B B:HEM750 4.4 31.7 1.0
C2D B:HEM750 4.5 28.3 1.0
NE1 B:TRP409 4.5 24.2 1.0
C3D B:HEM750 4.5 29.1 1.0
C2B B:HEM750 4.5 30.9 1.0
C07 B:Q1T800 4.5 31.4 1.0
C05 B:Q1T800 4.5 31.8 1.0
C02 B:Q1T800 4.6 31.1 1.0
N B:GLY417 4.7 28.4 1.0
C06 B:Q1T800 4.9 33.7 1.0
C B:CYS415 4.9 24.4 1.0
N01 B:Q1T800 4.9 31.9 1.0
N B:VAL416 4.9 24.8 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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