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

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

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

Protein crystallography data

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(6-Aminopyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufw 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) 38.49 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.902, 111.245, 164.084, 90.00, 90.00, 90.00
R / Rfree (%) 19.6 / 24.4

Other elements in 3ufw:

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

Iron binding site 1 out of 2 in 3ufw

Go back to Iron Binding Sites List in 3ufw
Iron binding site 1 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(6-Aminopyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(6-Aminopyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:34.8
occ:1.00
 FE A:HEM750 0.0 34.8 1.0
NC A:HEM750 2.0 35.6 1.0
NB A:HEM750 2.1 36.9 1.0
ND A:HEM750 2.1 36.6 1.0
NA A:HEM750 2.1 39.3 1.0
SG A:CYS415 2.4 37.5 1.0
C4C A:HEM750 3.0 34.1 1.0
C1C A:HEM750 3.0 36.7 1.0
C4D A:HEM750 3.1 38.2 1.0
C1A A:HEM750 3.1 35.4 1.0
C4A A:HEM750 3.1 35.4 1.0
C4B A:HEM750 3.1 38.6 1.0
C1B A:HEM750 3.1 37.6 1.0
C1D A:HEM750 3.1 36.0 1.0
CHD A:HEM750 3.4 37.9 1.0
CHC A:HEM750 3.4 37.6 1.0
CHB A:HEM750 3.4 36.7 1.0
CHA A:HEM750 3.5 39.2 1.0
CB A:CYS415 3.5 36.5 1.0
C24 A:HW0800 3.9 40.9 1.0
C25 A:HW0800 4.0 44.5 1.0
C23 A:HW0800 4.1 38.2 1.0
C3C A:HEM750 4.2 35.1 1.0
C2C A:HEM750 4.2 36.4 1.0
CA A:CYS415 4.2 36.2 1.0
C2A A:HEM750 4.3 38.9 1.0
C3A A:HEM750 4.3 37.0 1.0
C3B A:HEM750 4.3 40.4 1.0
C3D A:HEM750 4.3 36.6 1.0
C2B A:HEM750 4.3 40.6 1.0
C26 A:HW0800 4.3 47.4 1.0
C2D A:HEM750 4.4 36.8 1.0
NE1 A:TRP409 4.4 36.0 1.0
C22 A:HW0800 4.4 38.9 1.0
N21 A:HW0800 4.6 43.1 1.0
N A:GLY417 4.9 36.7 1.0
C A:CYS415 5.0 36.2 1.0

Iron binding site 2 out of 2 in 3ufw

Go back to Iron Binding Sites List in 3ufw
Iron binding site 2 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(6-Aminopyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-((5-(6-Aminopyridin-2-Yl)Pentyl)Oxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:33.9
occ:1.00
 FE B:HEM750 0.0 33.9 1.0
NB B:HEM750 2.0 33.6 1.0
NA B:HEM750 2.0 38.6 1.0
NC B:HEM750 2.1 33.3 1.0
ND B:HEM750 2.1 35.0 1.0
SG B:CYS415 2.4 33.1 1.0
C4B B:HEM750 3.0 36.6 1.0
C1A B:HEM750 3.0 34.3 1.0
C1C B:HEM750 3.0 33.1 1.0
C1B B:HEM750 3.1 36.5 1.0
C4D B:HEM750 3.1 34.2 1.0
C4A B:HEM750 3.1 36.4 1.0
C1D B:HEM750 3.1 35.8 1.0
C4C B:HEM750 3.1 32.3 1.0
CHC B:HEM750 3.4 35.2 1.0
CB B:CYS415 3.4 31.5 1.0
CHA B:HEM750 3.4 35.0 1.0
CHB B:HEM750 3.5 38.8 1.0
CHD B:HEM750 3.5 31.6 1.0
C25 B:HW0800 3.9 40.2 1.0
C24 B:HW0800 4.0 40.5 1.0
C26 B:HW0800 4.1 43.4 1.0
CA B:CYS415 4.2 32.8 1.0
C2A B:HEM750 4.2 37.5 1.0
C3B B:HEM750 4.3 36.5 1.0
C2C B:HEM750 4.3 32.8 1.0
C2B B:HEM750 4.3 36.3 1.0
C3A B:HEM750 4.3 35.0 1.0
C3C B:HEM750 4.3 30.2 1.0
C3D B:HEM750 4.3 35.1 1.0
C23 B:HW0800 4.3 37.2 1.0
C2D B:HEM750 4.4 34.0 1.0
N21 B:HW0800 4.4 38.7 1.0
NE1 B:TRP409 4.5 34.3 1.0
C22 B:HW0800 4.5 34.3 1.0
C14 B:HW0800 4.7 44.1 1.0
N B:GLY417 4.8 37.4 1.0
C B:CYS415 5.0 33.2 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: Sun Aug 4 20:53:55 2024

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