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Iron in PDB 4ctt: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine

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

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-6-(2-Amino-2-(3-(2-(4-Methylpyridin-2-Yl) Ethyl)Phenyl)Ethyl)-4-Methylpyridin-2-Amine, PDB code: 4ctt 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 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.694, 111.326, 164.254, 90.00, 90.00, 90.00
R / Rfree (%) 19.472 / 24.853

Other elements in 4ctt:

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

Iron binding site 1 out of 2 in 4ctt

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

b:44.5
occ:1.00
 FE A:HEM750 0.0 44.5 1.0
NC A:HEM750 2.0 43.1 1.0
NA A:HEM750 2.0 45.1 1.0
ND A:HEM750 2.1 45.4 1.0
NB A:HEM750 2.1 44.3 1.0
SG A:CYS415 2.2 46.8 1.0
C4C A:HEM750 3.0 43.7 1.0
C1C A:HEM750 3.1 43.4 1.0
C4A A:HEM750 3.1 46.6 1.0
C1D A:HEM750 3.1 47.8 1.0
C1A A:HEM750 3.1 44.9 1.0
C4B A:HEM750 3.2 46.2 1.0
C4D A:HEM750 3.2 48.6 1.0
C1B A:HEM750 3.2 44.5 1.0
CB A:CYS415 3.2 42.8 1.0
CHD A:HEM750 3.4 46.6 1.0
CHB A:HEM750 3.5 45.5 1.0
CHC A:HEM750 3.5 45.1 1.0
CHA A:HEM750 3.6 45.4 1.0
CA A:CYS415 4.1 41.7 1.0
C3C A:HEM750 4.3 44.3 1.0
C2C A:HEM750 4.3 45.3 1.0
NE1 A:TRP409 4.4 48.2 1.0
C3A A:HEM750 4.4 48.2 1.0
C2A A:HEM750 4.4 48.2 1.0
C2D A:HEM750 4.4 50.4 1.0
C23 A:S7K800 4.5 40.9 1.0
C3D A:HEM750 4.5 50.8 1.0
C3B A:HEM750 4.5 46.9 1.0
C2B A:HEM750 4.5 46.2 1.0
C24 A:S7K800 4.7 42.2 1.0
N A:GLY417 4.8 40.4 1.0
C A:CYS415 4.8 43.0 1.0
C27 A:S7K800 4.9 43.2 1.0
C22 A:S7K800 4.9 43.3 1.0

Iron binding site 2 out of 2 in 4ctt

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

b:45.1
occ:1.00
 FE B:HEM750 0.0 45.1 1.0
NC B:HEM750 2.0 43.8 1.0
NA B:HEM750 2.0 45.8 1.0
NB B:HEM750 2.1 44.2 1.0
ND B:HEM750 2.1 44.0 1.0
SG B:CYS415 2.3 42.8 1.0
C4C B:HEM750 3.0 42.8 1.0
C1C B:HEM750 3.1 42.3 1.0
C1D B:HEM750 3.1 44.2 1.0
C4B B:HEM750 3.1 46.2 1.0
C1A B:HEM750 3.1 46.9 1.0
C4A B:HEM750 3.1 46.3 1.0
C1B B:HEM750 3.1 47.1 1.0
C4D B:HEM750 3.2 46.3 1.0
CB B:CYS415 3.4 40.8 1.0
CHD B:HEM750 3.4 43.3 1.0
CHC B:HEM750 3.5 45.1 1.0
CHB B:HEM750 3.5 47.3 1.0
CHA B:HEM750 3.6 45.4 1.0
CA B:CYS415 4.2 41.1 1.0
C3C B:HEM750 4.3 41.7 1.0
C23 B:S7K800 4.3 44.5 1.0
NE1 B:TRP409 4.3 38.4 1.0
C2C B:HEM750 4.4 42.7 1.0
C2A B:HEM750 4.4 49.7 1.0
C3B B:HEM750 4.4 46.0 1.0
C3A B:HEM750 4.4 48.7 1.0
C2D B:HEM750 4.4 46.6 1.0
C3D B:HEM750 4.5 46.6 1.0
C2B B:HEM750 4.5 47.2 1.0
C24 B:S7K800 4.6 44.1 1.0
C22 B:S7K800 4.7 46.4 1.0
N B:GLY417 4.7 46.1 1.0
C27 B:S7K800 4.8 42.7 1.0
C B:CYS415 4.9 42.3 1.0
CD1 B:TRP409 5.0 38.7 1.0
N B:VAL416 5.0 45.3 1.0
CA B:GLY417 5.0 45.8 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 00:39:53 2024

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