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Iron in PDB 3n2r: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine, PDB code: 3n2r 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) 47.36 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.277, 111.563, 164.848, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.5

Other elements in 3n2r:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine (pdb code 3n2r). 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-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine, PDB code: 3n2r:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3n2r

Go back to Iron Binding Sites List in 3n2r
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:27.7
occ:1.00
 FE A:HEM750 0.0 27.7 1.0
NA A:HEM750 2.0 28.4 1.0
NB A:HEM750 2.1 27.7 1.0
ND A:HEM750 2.1 29.6 1.0
NC A:HEM750 2.1 25.8 1.0
SG A:CYS415 2.5 27.3 1.0
C4A A:HEM750 3.0 27.6 1.0
C1A A:HEM750 3.0 26.6 1.0
C1D A:HEM750 3.1 27.8 1.0
C4D A:HEM750 3.1 28.9 1.0
C1B A:HEM750 3.1 26.5 1.0
C4B A:HEM750 3.1 29.9 1.0
C4C A:HEM750 3.1 29.0 1.0
C1C A:HEM750 3.1 28.9 1.0
CHD A:HEM750 3.4 27.2 1.0
CHB A:HEM750 3.4 27.1 1.0
CHA A:HEM750 3.4 27.9 1.0
CHC A:HEM750 3.5 29.8 1.0
CB A:CYS415 3.5 26.4 1.0
C04 A:XJH800 3.8 31.7 1.0
C05 A:XJH800 4.0 34.0 1.0
C03 A:XJH800 4.1 29.2 1.0
CA A:CYS415 4.2 25.8 1.0
C2A A:HEM750 4.3 27.3 1.0
C3A A:HEM750 4.3 26.8 1.0
C3D A:HEM750 4.3 29.2 1.0
C2D A:HEM750 4.3 28.5 1.0
C2B A:HEM750 4.3 28.2 1.0
C3B A:HEM750 4.3 30.4 1.0
C3C A:HEM750 4.3 27.9 1.0
C2C A:HEM750 4.4 28.1 1.0
C06 A:XJH800 4.4 36.1 1.0
NE1 A:TRP409 4.5 27.2 1.0
C02 A:XJH800 4.5 29.7 1.0
N01 A:XJH800 4.6 33.2 1.0
N A:GLY417 4.9 28.2 1.0
C A:CYS415 5.0 25.8 1.0

Iron binding site 2 out of 2 in 3n2r

Go back to Iron Binding Sites List in 3n2r
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3R,4R/3S,4S)-4-(3-Phenoxyphenoxy)Pyrrolidin-3-Yl)Methyl) Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:25.7
occ:1.00
 FE B:HEM750 0.0 25.7 1.0
NA B:HEM750 2.0 25.3 1.0
ND B:HEM750 2.0 25.0 1.0
NB B:HEM750 2.1 25.2 1.0
NC B:HEM750 2.1 23.1 1.0
SG B:CYS415 2.5 24.8 1.0
C1A B:HEM750 3.0 23.7 1.0
C4D B:HEM750 3.0 24.8 1.0
C4A B:HEM750 3.1 25.1 1.0
C4B B:HEM750 3.1 27.5 1.0
C1B B:HEM750 3.1 25.6 1.0
C1C B:HEM750 3.1 22.8 1.0
C1D B:HEM750 3.1 26.6 1.0
C4C B:HEM750 3.1 23.9 1.0
CHA B:HEM750 3.4 23.4 1.0
CHD B:HEM750 3.4 25.6 1.0
CHC B:HEM750 3.4 23.5 1.0
CHB B:HEM750 3.5 25.6 1.0
CB B:CYS415 3.5 21.5 1.0
C04 B:XJH800 3.9 36.7 1.0
C05 B:XJH800 4.0 37.3 1.0
C03 B:XJH800 4.1 33.0 1.0
C2A B:HEM750 4.2 25.9 1.0
CA B:CYS415 4.3 22.5 1.0
C3A B:HEM750 4.3 25.0 1.0
C06 B:XJH800 4.3 41.4 1.0
C3D B:HEM750 4.3 26.6 1.0
C3B B:HEM750 4.3 28.6 1.0
C2B B:HEM750 4.3 27.8 1.0
C2C B:HEM750 4.3 21.6 1.0
C3C B:HEM750 4.3 22.7 1.0
C2D B:HEM750 4.3 24.4 1.0
C02 B:XJH800 4.4 33.4 1.0
NE1 B:TRP409 4.5 26.2 1.0
N01 B:XJH800 4.5 35.5 1.0
N B:GLY417 4.9 24.6 1.0
C B:CYS415 5.0 23.2 1.0

Reference:

F.Xue, J.Huang, H.Ji, J.Fang, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Based Design, Synthesis, and Biological Evaluation of Lipophilic-Tailed Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 18 6526 2010.
ISSN: ISSN 0968-0896
PubMed: 20673724
DOI: 10.1016/J.BMC.2010.06.074
Page generated: Sun Aug 4 15:50:26 2024

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