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Iron in PDB 3tyn: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(((2-(((3S,4S)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Ethyl)Amino)Methyl)Phenol

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(((2-(((3S,4S)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Ethyl)Amino)Methyl)Phenol

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

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(((2-(((3S,4S)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Ethyl)Amino)Methyl)Phenol, PDB code: 3tyn 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) 38.64 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.758, 110.787, 164.226, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 22.3

Other elements in 3tyn:

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

Iron binding site 1 out of 2 in 3tyn

Go back to Iron Binding Sites List in 3tyn
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(((2-(((3S,4S)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Ethyl)Amino)Methyl)Phenol


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 2-(((2-(((3S,4S)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Ethyl)Amino)Methyl)Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:31.5
occ:1.00
FE A:HEM750 0.0 31.5 1.0
NC A:HEM750 2.0 30.5 1.0
ND A:HEM750 2.1 32.1 1.0
NB A:HEM750 2.1 35.4 1.0
NA A:HEM750 2.1 34.6 1.0
SG A:CYS415 2.4 34.1 1.0
C1C A:HEM750 3.0 31.9 1.0
C4D A:HEM750 3.1 34.2 1.0
C4C A:HEM750 3.1 30.5 1.0
C1A A:HEM750 3.1 33.6 1.0
C4B A:HEM750 3.1 33.6 1.0
C4A A:HEM750 3.1 34.4 1.0
C1D A:HEM750 3.1 30.6 1.0
C1B A:HEM750 3.1 34.7 1.0
CHC A:HEM750 3.4 31.4 1.0
CHA A:HEM750 3.4 33.1 1.0
CB A:CYS415 3.4 30.7 1.0
CHD A:HEM750 3.5 32.5 1.0
CHB A:HEM750 3.5 34.1 1.0
C04 A:CXW800 4.0 25.3 1.0
C03 A:CXW800 4.2 24.4 1.0
CA A:CYS415 4.2 30.9 1.0
C2C A:HEM750 4.3 31.5 1.0
C3C A:HEM750 4.3 31.6 1.0
C2A A:HEM750 4.3 34.8 1.0
C3D A:HEM750 4.3 34.4 1.0
C3A A:HEM750 4.3 33.7 1.0
C3B A:HEM750 4.3 35.1 1.0
C2D A:HEM750 4.3 33.5 1.0
C07 A:CXW800 4.3 24.6 1.0
C2B A:HEM750 4.4 36.0 1.0
C05 A:CXW800 4.4 24.4 1.0
NE1 A:TRP409 4.4 31.3 1.0
C02 A:CXW800 4.6 25.8 1.0
C06 A:CXW800 4.8 29.1 1.0
N01 A:CXW800 4.9 25.7 1.0
N A:GLY417 4.9 30.5 1.0
C A:CYS415 5.0 30.9 1.0

Iron binding site 2 out of 2 in 3tyn

Go back to Iron Binding Sites List in 3tyn
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(((2-(((3S,4S)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Ethyl)Amino)Methyl)Phenol


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 2-(((2-(((3S,4S)-4-((6-Amino-4-Methylpyridin-2-Yl)Methyl) Pyrrolidin-3-Yl)Oxy)Ethyl)Amino)Methyl)Phenol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:30.2
occ:1.00
FE B:HEM750 0.0 30.2 1.0
NA B:HEM750 2.0 33.1 1.0
NB B:HEM750 2.0 31.4 1.0
ND B:HEM750 2.0 31.1 1.0
NC B:HEM750 2.1 30.0 1.0
SG B:CYS415 2.4 30.1 1.0
C1A B:HEM750 3.0 30.7 1.0
C4D B:HEM750 3.0 29.8 1.0
C1C B:HEM750 3.0 28.9 1.0
C4B B:HEM750 3.1 32.1 1.0
C4A B:HEM750 3.1 32.6 1.0
C4C B:HEM750 3.1 28.0 1.0
C1D B:HEM750 3.1 31.1 1.0
C1B B:HEM750 3.1 32.6 1.0
CHA B:HEM750 3.4 30.8 1.0
CHC B:HEM750 3.4 31.0 1.0
CB B:CYS415 3.4 26.5 1.0
CHD B:HEM750 3.4 29.6 1.0
CHB B:HEM750 3.5 33.6 1.0
C04 B:CXW800 4.0 27.1 1.0
C03 B:CXW800 4.1 27.0 1.0
C2A B:HEM750 4.2 34.5 1.0
C2C B:HEM750 4.3 28.5 1.0
C3C B:HEM750 4.3 28.1 1.0
CA B:CYS415 4.3 27.8 1.0
C3A B:HEM750 4.3 32.2 1.0
C3D B:HEM750 4.3 31.1 1.0
C3B B:HEM750 4.3 32.3 1.0
C2B B:HEM750 4.3 34.2 1.0
C2D B:HEM750 4.3 32.0 1.0
C05 B:CXW800 4.3 29.2 1.0
C07 B:CXW800 4.4 28.8 1.0
NE1 B:TRP409 4.5 27.1 1.0
C02 B:CXW800 4.5 26.9 1.0
C06 B:CXW800 4.7 30.8 1.0
N01 B:CXW800 4.8 29.1 1.0
N B:GLY417 4.9 31.6 1.0
C B:CYS415 5.0 28.1 1.0

Reference:

K.J.Labby, F.Xue, J.M.Kraus, H.Ji, J.Mataka, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Intramolecular Hydrogen Bonding: A Potential Strategy For More Bioavailable Inhibitors of Neuronal Nitric Oxide Synthase. Bioorg.Med.Chem. V. 20 2435 2012.
ISSN: ISSN 0968-0896
PubMed: 22370337
DOI: 10.1016/J.BMC.2012.01.037
Page generated: Sun Dec 13 15:22:41 2020

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