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Iron in PDB 4k5g: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane, PDB code: 4k5g 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) 44.06 / 1.85
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.128, 110.733, 164.376, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 21.9

Other elements in 4k5g:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane (pdb code 4k5g). 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane, PDB code: 4k5g:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4k5g

Go back to Iron Binding Sites List in 4k5g
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:23.7
occ:1.00
 FE A:HEM801 0.0 23.7 1.0
ND A:HEM801 1.9 26.4 1.0
NA A:HEM801 2.0 27.5 1.0
NC A:HEM801 2.1 24.5 1.0
NB A:HEM801 2.1 26.8 1.0
SG A:CYS415 2.5 23.4 1.0
C4D A:HEM801 3.0 25.4 1.0
C1D A:HEM801 3.0 24.4 1.0
C1A A:HEM801 3.0 25.1 1.0
C4A A:HEM801 3.0 26.8 1.0
C4B A:HEM801 3.1 25.2 1.0
C1C A:HEM801 3.1 24.7 1.0
C1B A:HEM801 3.1 26.4 1.0
C4C A:HEM801 3.1 24.1 1.0
CHA A:HEM801 3.4 25.0 1.0
CHC A:HEM801 3.4 24.5 1.0
CB A:CYS415 3.4 21.9 1.0
CHB A:HEM801 3.4 25.8 1.0
CHD A:HEM801 3.4 24.7 1.0
C04 A:Q13803 4.0 27.3 1.0
C03 A:Q13803 4.1 26.9 1.0
C2A A:HEM801 4.2 26.0 1.0
CA A:CYS415 4.2 21.7 1.0
C3A A:HEM801 4.2 27.2 1.0
C3D A:HEM801 4.2 25.4 1.0
C2D A:HEM801 4.2 25.2 1.0
C2C A:HEM801 4.3 24.5 1.0
C3C A:HEM801 4.3 23.8 1.0
C07 A:Q13803 4.3 27.4 1.0
C2B A:HEM801 4.3 26.5 1.0
C3B A:HEM801 4.3 25.8 1.0
C05 A:Q13803 4.5 31.2 1.0
NE1 A:TRP409 4.5 24.2 1.0
C02 A:Q13803 4.5 27.9 1.0
N A:GLY417 4.9 24.5 1.0
C06 A:Q13803 4.9 33.4 1.0
C A:CYS415 4.9 22.5 1.0
N01 A:Q13803 4.9 29.7 1.0

Iron binding site 2 out of 2 in 4k5g

Go back to Iron Binding Sites List in 4k5g
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with ((2S, 3S)-1,3-Bis((6-(2,5-Dimethyl-1H-Pyrrol-1-Yl)-4- Methylpyridin-2-Yl)Methoxy)-2-Aminobutane within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:22.0
occ:1.00
 FE B:HEM801 0.0 22.0 1.0
ND B:HEM801 1.9 21.3 1.0
NA B:HEM801 2.0 23.9 1.0
NC B:HEM801 2.1 21.1 1.0
NB B:HEM801 2.1 22.3 1.0
SG B:CYS415 2.5 19.1 1.0
C4D B:HEM801 2.9 21.6 1.0
C1A B:HEM801 3.0 22.2 1.0
C1D B:HEM801 3.0 20.6 1.0
C4B B:HEM801 3.0 23.4 1.0
C4A B:HEM801 3.1 22.2 1.0
C1C B:HEM801 3.1 20.8 1.0
C4C B:HEM801 3.1 20.7 1.0
C1B B:HEM801 3.1 23.2 1.0
CHA B:HEM801 3.4 21.9 1.0
CHC B:HEM801 3.4 21.8 1.0
CHD B:HEM801 3.5 21.5 1.0
CB B:CYS415 3.5 17.1 1.0
CHB B:HEM801 3.5 22.9 1.0
C04 B:Q13803 4.1 27.3 1.0
C03 B:Q13803 4.2 27.2 1.0
C2A B:HEM801 4.2 23.8 1.0
C3D B:HEM801 4.2 21.4 1.0
C3A B:HEM801 4.2 23.8 1.0
C2D B:HEM801 4.2 20.8 1.0
CA B:CYS415 4.3 18.0 1.0
C2C B:HEM801 4.3 20.7 1.0
C3C B:HEM801 4.3 20.7 1.0
C05 B:Q13803 4.3 31.4 1.0
C2B B:HEM801 4.3 24.7 1.0
C3B B:HEM801 4.3 24.2 1.0
NE1 B:TRP409 4.4 21.2 1.0
C02 B:Q13803 4.4 26.9 1.0
C07 B:Q13803 4.5 28.7 1.0
C06 B:Q13803 4.6 31.9 1.0
N01 B:Q13803 4.7 31.4 1.0
N B:GLY417 4.9 20.3 1.0
C B:CYS415 5.0 19.3 1.0

Reference:

Q.Jing, H.Li, G.Chreifi, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Chiral Linkers to Improve Selectivity of Double-Headed Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem.Lett. V. 23 5674 2013.
ISSN: ISSN 0960-894X
PubMed: 23993333
DOI: 10.1016/J.BMCL.2013.08.034
Page generated: Tue Aug 5 11:53:47 2025

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