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

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

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

Protein crystallography data

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 4- Methyl-6-(((3R,4R)-4-((5-(4-Methylpyridin-2-Yl)Pentyl)Oxy)Pyrrolidin- 3-Yl)Methyl)Pyridin-2-Amine, PDB code: 3ufv 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) 41.06 / 2.08
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.669, 110.221, 164.254, 90.00, 90.00, 90.00
R / Rfree (%) 17.5 / 21.8

Other elements in 3ufv:

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

Iron binding site 1 out of 2 in 3ufv

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

b:30.9
occ:1.00
 FE A:HEM750 0.0 30.9 1.0
NC A:HEM750 2.0 32.7 1.0
NB A:HEM750 2.1 33.7 1.0
ND A:HEM750 2.1 31.7 1.0
NA A:HEM750 2.1 34.4 1.0
SG A:CYS415 2.5 32.0 1.0
C1C A:HEM750 3.0 30.8 1.0
C4D A:HEM750 3.0 30.1 1.0
C4C A:HEM750 3.1 30.5 1.0
C1A A:HEM750 3.1 30.7 1.0
C4B A:HEM750 3.1 33.1 1.0
C1B A:HEM750 3.1 33.3 1.0
C4A A:HEM750 3.1 31.7 1.0
C1D A:HEM750 3.1 29.5 1.0
CHA A:HEM750 3.4 30.8 1.0
CHC A:HEM750 3.4 31.4 1.0
CHD A:HEM750 3.4 32.7 1.0
CHB A:HEM750 3.4 32.8 1.0
CB A:CYS415 3.5 29.2 1.0
C23 A:HW9800 3.9 35.8 1.0
C24 A:HW9800 4.1 37.1 1.0
CA A:CYS415 4.2 28.1 1.0
C2C A:HEM750 4.3 33.4 1.0
C3C A:HEM750 4.3 32.5 1.0
C3D A:HEM750 4.3 28.0 1.0
C2A A:HEM750 4.3 32.0 1.0
C2B A:HEM750 4.3 33.7 1.0
C3A A:HEM750 4.3 31.7 1.0
C3B A:HEM750 4.3 31.8 1.0
C27 A:HW9800 4.3 34.9 1.0
C2D A:HEM750 4.3 28.3 1.0
NE1 A:TRP409 4.4 31.7 1.0
C22 A:HW9800 4.5 37.1 1.0
C25 A:HW9800 4.8 39.5 1.0
N A:GLY417 4.9 28.8 1.0
C A:CYS415 5.0 27.7 1.0

Iron binding site 2 out of 2 in 3ufv

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

b:26.2
occ:1.00
 FE B:HEM750 0.0 26.2 1.0
NB B:HEM750 2.0 25.3 1.0
NA B:HEM750 2.0 27.7 1.0
NC B:HEM750 2.1 25.6 1.0
ND B:HEM750 2.1 22.7 1.0
SG B:CYS415 2.4 26.3 1.0
C1A B:HEM750 3.0 25.8 1.0
C4B B:HEM750 3.0 28.1 1.0
C1C B:HEM750 3.0 23.7 1.0
C4D B:HEM750 3.1 25.8 1.0
C4C B:HEM750 3.1 24.9 1.0
C4A B:HEM750 3.1 27.5 1.0
C1B B:HEM750 3.1 27.3 1.0
C1D B:HEM750 3.2 24.3 1.0
CHA B:HEM750 3.4 25.2 1.0
CHC B:HEM750 3.4 24.1 1.0
CHD B:HEM750 3.5 25.8 1.0
CHB B:HEM750 3.5 29.2 1.0
CB B:CYS415 3.5 24.8 1.0
C23 B:HW9800 4.1 32.2 1.0
C24 B:HW9800 4.2 34.2 1.0
C2A B:HEM750 4.2 26.1 1.0
CA B:CYS415 4.2 25.6 1.0
C2C B:HEM750 4.2 25.8 1.0
C3C B:HEM750 4.2 24.4 1.0
C3B B:HEM750 4.3 27.9 1.0
C3A B:HEM750 4.3 26.4 1.0
C2B B:HEM750 4.3 28.4 1.0
C3D B:HEM750 4.3 25.6 1.0
NE1 B:TRP409 4.4 24.9 1.0
C2D B:HEM750 4.4 23.6 1.0
C27 B:HW9800 4.4 34.0 1.0
C22 B:HW9800 4.5 33.4 1.0
C25 B:HW9800 4.7 38.3 1.0
N B:GLY417 4.8 27.3 1.0
C B:CYS415 5.0 25.6 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 20:53:38 2024

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