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Iron in PDB 3tym: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(((3S,4S)-4-(2-((2-Methoxybenzyl)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-Methoxybenzyl)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-Methoxybenzyl)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-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3tym 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 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.796, 110.715, 164.184, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 22.7

Other elements in 3tym:

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

Iron binding site 1 out of 2 in 3tym

Go back to Iron Binding Sites List in 3tym
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-Methoxybenzyl)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-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:32.7
occ:1.00
 FE A:HEM750 0.0 32.7 1.0
NA A:HEM750 2.0 36.1 1.0
NC A:HEM750 2.1 32.9 1.0
ND A:HEM750 2.1 33.3 1.0
NB A:HEM750 2.1 35.5 1.0
SG A:CYS415 2.4 35.6 1.0
C1A A:HEM750 3.0 33.4 1.0
C4A A:HEM750 3.1 34.1 1.0
C4D A:HEM750 3.1 35.3 1.0
C1C A:HEM750 3.1 35.2 1.0
C4C A:HEM750 3.1 33.8 1.0
C4B A:HEM750 3.1 35.7 1.0
C1D A:HEM750 3.1 33.6 1.0
C1B A:HEM750 3.1 36.9 1.0
CHA A:HEM750 3.4 35.5 1.0
CHC A:HEM750 3.4 34.6 1.0
CHB A:HEM750 3.4 35.2 1.0
CHD A:HEM750 3.5 32.5 1.0
CB A:CYS415 3.5 33.9 1.0
C04 A:08R800 4.0 29.4 1.0
C03 A:08R800 4.1 28.1 1.0
C2A A:HEM750 4.2 34.4 1.0
CA A:CYS415 4.2 33.2 1.0
C3A A:HEM750 4.3 35.6 1.0
C2C A:HEM750 4.3 34.1 1.0
C3C A:HEM750 4.3 33.4 1.0
C3D A:HEM750 4.3 34.6 1.0
C05 A:08R800 4.3 28.1 1.0
C3B A:HEM750 4.3 38.1 1.0
C07 A:08R800 4.3 28.7 1.0
C2D A:HEM750 4.3 31.5 1.0
C2B A:HEM750 4.3 38.4 1.0
NE1 A:TRP409 4.5 33.3 1.0
C02 A:08R800 4.5 27.6 1.0
C06 A:08R800 4.7 31.4 1.0
N01 A:08R800 4.8 28.1 1.0
N A:GLY417 4.9 33.9 1.0
C A:CYS415 5.0 33.4 1.0

Iron binding site 2 out of 2 in 3tym

Go back to Iron Binding Sites List in 3tym
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-Methoxybenzyl)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-Methoxybenzyl)Amino)Ethoxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:31.9
occ:1.00
 FE B:HEM750 0.0 31.9 1.0
NA B:HEM750 2.0 35.0 1.0
NC B:HEM750 2.1 31.3 1.0
NB B:HEM750 2.1 34.5 1.0
ND B:HEM750 2.1 31.1 1.0
SG B:CYS415 2.4 30.4 1.0
C1A B:HEM750 3.0 33.9 1.0
C1C B:HEM750 3.0 31.1 1.0
C4A B:HEM750 3.1 33.7 1.0
C4B B:HEM750 3.1 35.5 1.0
C4C B:HEM750 3.1 28.5 1.0
C4D B:HEM750 3.1 30.4 1.0
C1B B:HEM750 3.1 34.5 1.0
C1D B:HEM750 3.1 30.3 1.0
CHC B:HEM750 3.4 34.0 1.0
CB B:CYS415 3.4 28.5 1.0
CHA B:HEM750 3.4 31.1 1.0
CHD B:HEM750 3.4 29.3 1.0
CHB B:HEM750 3.5 34.9 1.0
C04 B:08R800 4.1 28.8 1.0
C03 B:08R800 4.2 27.1 1.0
C2A B:HEM750 4.2 34.2 1.0
C3A B:HEM750 4.2 34.0 1.0
C2C B:HEM750 4.3 31.5 1.0
C3C B:HEM750 4.3 27.6 1.0
CA B:CYS415 4.3 29.3 1.0
C3B B:HEM750 4.3 35.5 1.0
C2B B:HEM750 4.3 37.0 1.0
C3D B:HEM750 4.3 31.4 1.0
C05 B:08R800 4.3 30.1 1.0
C2D B:HEM750 4.4 30.3 1.0
NE1 B:TRP409 4.4 33.2 1.0
C02 B:08R800 4.5 26.4 1.0
C07 B:08R800 4.5 27.9 1.0
C06 B:08R800 4.7 30.0 1.0
N01 B:08R800 4.7 26.5 1.0
N B:GLY417 4.9 32.5 1.0
C B:CYS415 5.0 29.7 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 20:38:47 2024

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