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Iron in PDB 4eux: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-4-Methylpyridin-2-Amine, PDB code: 4eux 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) 50.00 / 2.14
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.039, 111.192, 164.308, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 22.8

Other elements in 4eux:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-4-Methylpyridin-2-Amine (pdb code 4eux). 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 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-4-Methylpyridin-2-Amine, PDB code: 4eux:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4eux

Go back to Iron Binding Sites List in 4eux
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:33.5
occ:1.00
 FE A:HEM801 0.0 33.5 1.0
NC A:HEM801 2.0 33.5 1.0
NA A:HEM801 2.0 37.3 1.0
ND A:HEM801 2.1 33.9 1.0
NB A:HEM801 2.1 36.0 1.0
SG A:CYS415 2.3 35.0 1.0
C4C A:HEM801 3.0 32.9 1.0
C1C A:HEM801 3.1 33.6 1.0
C1D A:HEM801 3.1 35.2 1.0
C4A A:HEM801 3.1 35.4 1.0
C1A A:HEM801 3.1 33.2 1.0
C4B A:HEM801 3.2 35.0 1.0
C4D A:HEM801 3.2 36.3 1.0
C1B A:HEM801 3.2 36.9 1.0
CB A:CYS415 3.3 33.0 1.0
CHD A:HEM801 3.4 35.2 1.0
CHB A:HEM801 3.5 33.6 1.0
CHC A:HEM801 3.5 32.9 1.0
CHA A:HEM801 3.6 36.4 1.0
CA A:CYS415 4.1 33.2 1.0
C23 A:HW1803 4.1 35.2 1.0
C24 A:HW1803 4.2 37.6 1.0
C3C A:HEM801 4.3 33.2 1.0
NE1 A:TRP409 4.3 34.4 1.0
C2C A:HEM801 4.4 34.6 1.0
C2A A:HEM801 4.4 35.6 1.0
C3A A:HEM801 4.4 34.5 1.0
C2D A:HEM801 4.4 35.7 1.0
C3D A:HEM801 4.4 36.6 1.0
C3B A:HEM801 4.5 37.7 1.0
C27 A:HW1803 4.5 34.9 1.0
C2B A:HEM801 4.5 38.0 1.0
C22 A:HW1803 4.6 38.6 1.0
N A:GLY417 4.8 31.9 1.0
C25 A:HW1803 4.8 41.6 1.0
C A:CYS415 4.9 33.1 1.0
CD1 A:TRP409 5.0 34.2 1.0

Iron binding site 2 out of 2 in 4eux

Go back to Iron Binding Sites List in 4eux
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(5-(((3R,4R)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Pentyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:33.0
occ:1.00
 FE B:HEM801 0.0 33.0 1.0
NC B:HEM801 2.0 34.6 1.0
NA B:HEM801 2.0 34.7 1.0
NB B:HEM801 2.1 33.9 1.0
ND B:HEM801 2.1 32.9 1.0
SG B:CYS415 2.4 29.8 1.0
C4C B:HEM801 3.0 32.4 1.0
C1C B:HEM801 3.1 31.9 1.0
C1D B:HEM801 3.1 29.9 1.0
C1A B:HEM801 3.1 32.0 1.0
C4A B:HEM801 3.1 35.2 1.0
C4B B:HEM801 3.1 36.7 1.0
C1B B:HEM801 3.2 33.6 1.0
C4D B:HEM801 3.2 32.3 1.0
CB B:CYS415 3.3 27.8 1.0
CHD B:HEM801 3.4 30.6 1.0
CHC B:HEM801 3.5 34.6 1.0
CHB B:HEM801 3.5 35.9 1.0
CHA B:HEM801 3.6 32.4 1.0
C23 B:HW1804 4.1 36.4 1.0
CA B:CYS415 4.2 28.2 1.0
C24 B:HW1804 4.2 37.8 1.0
C3C B:HEM801 4.3 32.5 1.0
C2C B:HEM801 4.3 33.4 1.0
NE1 B:TRP409 4.4 30.8 1.0
C2A B:HEM801 4.4 34.0 1.0
C3A B:HEM801 4.4 33.5 1.0
C3B B:HEM801 4.4 36.6 1.0
C2D B:HEM801 4.5 30.8 1.0
C27 B:HW1804 4.5 36.8 1.0
C3D B:HEM801 4.5 33.8 1.0
C22 B:HW1804 4.5 37.9 1.0
C2B B:HEM801 4.5 37.2 1.0
C25 B:HW1804 4.7 44.3 1.0
N B:GLY417 4.7 32.9 1.0
C B:CYS415 4.9 30.5 1.0
N21 B:HW1804 5.0 40.2 1.0
N B:VAL416 5.0 32.0 1.0
CD1 B:TRP409 5.0 31.9 1.0

Reference:

H.Huang, H.Ji, H.Li, Q.Jing, K.J.Labby, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Selective Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. Binding Mode Insights From Molecular Dynamics Simulations. J.Am.Chem.Soc. V. 134 11559 2012.
ISSN: ISSN 0002-7863
PubMed: 22731813
DOI: 10.1021/JA302269R
Page generated: Mon Aug 5 01:48:59 2024

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