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Iron in PDB 3tyl: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Fluorobenzyl)Amino)Ethoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine

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

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Fluorobenzyl)Amino)Ethoxy)Pyrrolidin-3-Yl) Methyl)-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-(((3S,4S)-4-(2-((2-Fluorobenzyl)Amino)Ethoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3tyl 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 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.931, 110.806, 164.294, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.2

Other elements in 3tyl:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Fluorobenzyl)Amino)Ethoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
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-(((3S,4S)-4-(2-((2-Fluorobenzyl)Amino)Ethoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine (pdb code 3tyl). 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-(((3S,4S)-4-(2-((2-Fluorobenzyl)Amino)Ethoxy)Pyrrolidin-3-Yl) Methyl)-4-Methylpyridin-2-Amine, PDB code: 3tyl:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3tyl

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

b:28.2
occ:1.00
 FE A:HEM750 0.0 28.2 1.0
NA A:HEM750 2.0 31.1 1.0
NB A:HEM750 2.1 30.0 1.0
ND A:HEM750 2.1 29.3 1.0
NC A:HEM750 2.1 27.6 1.0
SG A:CYS415 2.5 29.4 1.0
C1A A:HEM750 3.0 28.0 1.0
C4D A:HEM750 3.1 29.0 1.0
C4A A:HEM750 3.1 30.8 1.0
C1D A:HEM750 3.1 27.5 1.0
C1B A:HEM750 3.1 32.0 1.0
C1C A:HEM750 3.1 28.9 1.0
C4B A:HEM750 3.1 31.7 1.0
C4C A:HEM750 3.1 29.5 1.0
CHA A:HEM750 3.4 28.3 1.0
CHB A:HEM750 3.4 30.3 1.0
CHD A:HEM750 3.4 28.1 1.0
CHC A:HEM750 3.5 29.6 1.0
CB A:CYS415 3.5 27.0 1.0
C04 A:AXW800 4.1 23.6 1.0
C03 A:AXW800 4.1 20.7 1.0
CA A:CYS415 4.2 26.0 1.0
C2A A:HEM750 4.3 29.4 1.0
C3A A:HEM750 4.3 28.7 1.0
C3D A:HEM750 4.3 28.2 1.0
C2D A:HEM750 4.3 28.7 1.0
C2B A:HEM750 4.3 32.5 1.0
C3B A:HEM750 4.3 31.7 1.0
C2C A:HEM750 4.3 26.8 1.0
C3C A:HEM750 4.3 28.3 1.0
NE1 A:TRP409 4.4 29.4 1.0
C07 A:AXW800 4.4 22.1 1.0
C05 A:AXW800 4.4 20.0 1.0
C02 A:AXW800 4.5 21.3 1.0
C06 A:AXW800 4.8 22.9 1.0
N01 A:AXW800 4.9 23.6 1.0
N A:GLY417 4.9 27.9 1.0
C A:CYS415 4.9 26.6 1.0

Iron binding site 2 out of 2 in 3tyl

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

b:27.5
occ:1.00
 FE B:HEM750 0.0 27.5 1.0
NA B:HEM750 2.0 28.4 1.0
NB B:HEM750 2.1 26.1 1.0
ND B:HEM750 2.1 26.0 1.0
NC B:HEM750 2.1 26.2 1.0
SG B:CYS415 2.5 26.3 1.0
C1A B:HEM750 3.0 26.5 1.0
C4D B:HEM750 3.1 25.3 1.0
C4A B:HEM750 3.1 26.6 1.0
C4B B:HEM750 3.1 26.1 1.0
C4C B:HEM750 3.1 24.7 1.0
C1D B:HEM750 3.1 27.3 1.0
C1B B:HEM750 3.1 26.1 1.0
C1C B:HEM750 3.1 23.2 1.0
CHA B:HEM750 3.4 24.7 1.0
CHD B:HEM750 3.4 25.2 1.0
CHB B:HEM750 3.5 28.8 1.0
CHC B:HEM750 3.5 23.4 1.0
CB B:CYS415 3.5 24.2 1.0
C04 B:AXW800 4.1 23.9 1.0
C03 B:AXW800 4.1 20.9 1.0
C2A B:HEM750 4.2 27.5 1.0
C3A B:HEM750 4.3 27.5 1.0
CA B:CYS415 4.3 24.9 1.0
C3C B:HEM750 4.3 25.9 1.0
C2C B:HEM750 4.3 25.1 1.0
C3B B:HEM750 4.3 28.6 1.0
C3D B:HEM750 4.3 26.4 1.0
C2B B:HEM750 4.3 28.6 1.0
C2D B:HEM750 4.3 25.1 1.0
C05 B:AXW800 4.4 24.8 1.0
NE1 B:TRP409 4.4 25.9 1.0
C07 B:AXW800 4.4 24.4 1.0
C02 B:AXW800 4.5 20.6 1.0
C06 B:AXW800 4.8 25.9 1.0
N01 B:AXW800 4.8 23.9 1.0
N B:GLY417 4.8 27.4 1.0
C B:CYS415 5.0 25.0 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 Aug 4 20:38:24 2024

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