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Iron in PDB 4ctr: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol, PDB code: 4ctr 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) 92.22 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.547, 111.422, 164.309, 90.00, 90.00, 90.00
R / Rfree (%) 19.791 / 26.219

Other elements in 4ctr:

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

Iron binding site 1 out of 2 in 4ctr

Go back to Iron Binding Sites List in 4ctr
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol


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 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:45.2
occ:1.00
 FE A:HEM750 0.0 45.2 1.0
NC A:HEM750 2.0 45.1 1.0
NA A:HEM750 2.0 50.0 1.0
ND A:HEM750 2.1 44.4 1.0
NB A:HEM750 2.1 46.5 1.0
SG A:CYS415 2.2 47.1 1.0
C4C A:HEM750 3.0 42.1 1.0
C1D A:HEM750 3.0 47.5 1.0
C4A A:HEM750 3.1 48.5 1.0
C1C A:HEM750 3.1 42.4 1.0
C1B A:HEM750 3.1 47.8 1.0
C4B A:HEM750 3.2 43.2 1.0
C1A A:HEM750 3.2 46.3 1.0
C4D A:HEM750 3.2 51.9 1.0
CHD A:HEM750 3.3 45.5 1.0
CB A:CYS415 3.3 46.2 1.0
CHB A:HEM750 3.5 45.9 1.0
CHC A:HEM750 3.5 42.6 1.0
CHA A:HEM750 3.7 49.9 1.0
CA A:CYS415 4.1 43.5 1.0
C3C A:HEM750 4.3 46.0 1.0
NE1 A:TRP409 4.3 42.3 1.0
C2C A:HEM750 4.4 46.9 1.0
C3A A:HEM750 4.4 49.6 1.0
C23 A:S20800 4.4 50.0 1.0
C2D A:HEM750 4.4 46.6 1.0
C2A A:HEM750 4.4 50.5 1.0
C24 A:S20800 4.5 52.4 1.0
C3B A:HEM750 4.5 47.5 1.0
C3D A:HEM750 4.5 53.0 1.0
C2B A:HEM750 4.5 49.1 1.0
C27 A:S20800 4.7 48.2 1.0
N A:GLY417 4.8 43.7 1.0
C22 A:S20800 4.8 52.9 1.0
C A:CYS415 4.9 46.3 1.0
C25 A:S20800 4.9 54.0 1.0
N A:VAL416 5.0 44.8 1.0
CD1 A:TRP409 5.0 43.3 1.0

Iron binding site 2 out of 2 in 4ctr

Go back to Iron Binding Sites List in 4ctr
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol


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 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:45.6
occ:1.00
 FE B:HEM750 0.0 45.6 1.0
NC B:HEM750 1.9 43.5 1.0
NA B:HEM750 2.0 49.7 1.0
ND B:HEM750 2.1 45.1 1.0
NB B:HEM750 2.1 47.4 1.0
SG B:CYS415 2.3 47.9 1.0
C4C B:HEM750 3.0 42.8 1.0
C1C B:HEM750 3.1 42.9 1.0
C1D B:HEM750 3.1 45.0 1.0
C4B B:HEM750 3.1 49.5 1.0
C4A B:HEM750 3.2 48.5 1.0
C1A B:HEM750 3.2 48.5 1.0
C4D B:HEM750 3.2 47.6 1.0
C1B B:HEM750 3.2 46.9 1.0
CB B:CYS415 3.2 46.1 1.0
CHD B:HEM750 3.4 43.6 1.0
CHC B:HEM750 3.5 48.4 1.0
CHB B:HEM750 3.5 49.1 1.0
CHA B:HEM750 3.6 45.1 1.0
CA B:CYS415 4.1 43.6 1.0
C3C B:HEM750 4.3 44.2 1.0
C23 B:S20800 4.3 49.8 1.0
C2C B:HEM750 4.3 44.8 1.0
NE1 B:TRP409 4.4 45.5 1.0
C24 B:S20800 4.4 50.6 1.0
C2D B:HEM750 4.4 50.3 1.0
C3B B:HEM750 4.4 49.2 1.0
C2A B:HEM750 4.5 53.2 1.0
C3A B:HEM750 4.5 51.0 1.0
C3D B:HEM750 4.5 50.3 1.0
C2B B:HEM750 4.5 50.8 1.0
N B:GLY417 4.7 47.5 1.0
C22 B:S20800 4.7 49.7 1.0
C27 B:S20800 4.7 47.9 1.0
C B:CYS415 4.8 42.7 1.0
C25 B:S20800 4.9 56.4 1.0
CA B:GLY417 4.9 50.3 1.0
CD1 B:TRP409 5.0 45.7 1.0
N B:VAL416 5.0 43.6 1.0

Reference:

S.Kang, W.Tang, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Nitric Oxide Synthase Inhibitors That Interact with Both A Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem. V. 57 4382 2014.
ISSN: ISSN 0022-2623
PubMed: 24758147
DOI: 10.1021/JM5004182
Page generated: Mon Aug 5 00:39:52 2024

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