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Iron in PDB 4imu: Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 4imu 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) 50.00 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.908, 110.223, 163.855, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.5

Other elements in 4imu:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms
Zinc (Zn) 3 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) (pdb code 4imu). 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 Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 4imu:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4imu

Go back to Iron Binding Sites List in 4imu
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:30.0
occ:1.00
 FE A:HEM801 0.0 30.0 1.0
NA A:HEM801 2.0 32.2 1.0
NC A:HEM801 2.0 31.0 1.0
ND A:HEM801 2.1 31.0 1.0
NB A:HEM801 2.1 32.1 1.0
SG A:CYS415 2.3 32.7 1.0
C4A A:HEM801 3.1 32.1 1.0
C4C A:HEM801 3.1 29.9 1.0
C1C A:HEM801 3.1 30.8 1.0
C1A A:HEM801 3.1 31.5 1.0
C1D A:HEM801 3.1 31.5 1.0
C1B A:HEM801 3.1 32.4 1.0
C4D A:HEM801 3.1 31.4 1.0
C4B A:HEM801 3.2 32.6 1.0
CB A:CYS415 3.3 31.2 1.0
CHB A:HEM801 3.4 31.6 1.0
CHD A:HEM801 3.5 30.6 1.0
CHC A:HEM801 3.5 33.0 1.0
CHA A:HEM801 3.5 31.6 1.0
C04 A:1ET803 4.0 35.6 1.0
CA A:CYS415 4.1 31.6 1.0
C03 A:1ET803 4.2 35.0 1.0
C05 A:1ET803 4.2 37.9 1.0
C3C A:HEM801 4.3 29.9 1.0
C3A A:HEM801 4.4 33.2 1.0
C2C A:HEM801 4.4 31.1 1.0
C2A A:HEM801 4.4 35.3 1.0
C07 A:1ET803 4.4 33.0 1.0
NE1 A:TRP409 4.4 30.6 1.0
C3D A:HEM801 4.5 32.8 1.0
C3B A:HEM801 4.5 33.1 1.0
C2D A:HEM801 4.5 32.1 1.0
C2B A:HEM801 4.5 33.5 1.0
C02 A:1ET803 4.5 37.7 1.0
C06 A:1ET803 4.6 42.4 1.0
N01 A:1ET803 4.7 37.6 1.0
C A:CYS415 4.8 31.4 1.0
N A:GLY417 4.9 32.7 1.0
N A:VAL416 5.0 30.8 1.0

Iron binding site 2 out of 2 in 4imu

Go back to Iron Binding Sites List in 4imu
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:30.0
occ:1.00
 FE B:HEM801 0.0 30.0 1.0
NC B:HEM801 2.0 29.8 1.0
NA B:HEM801 2.0 32.4 1.0
NB B:HEM801 2.1 31.4 1.0
ND B:HEM801 2.1 30.4 1.0
SG B:CYS415 2.4 26.8 1.0
C4C B:HEM801 3.1 29.1 1.0
C1C B:HEM801 3.1 29.5 1.0
C1A B:HEM801 3.1 31.4 1.0
C4B B:HEM801 3.1 31.5 1.0
C1D B:HEM801 3.1 28.9 1.0
C4A B:HEM801 3.1 31.2 1.0
C1B B:HEM801 3.2 31.8 1.0
C4D B:HEM801 3.2 30.5 1.0
CB B:CYS415 3.3 29.0 1.0
CHC B:HEM801 3.4 30.5 1.0
CHD B:HEM801 3.4 29.4 1.0
CHB B:HEM801 3.5 31.6 1.0
CHA B:HEM801 3.6 30.8 1.0
C04 B:1ET802 4.0 35.3 1.0
CA B:CYS415 4.2 28.9 1.0
C05 B:1ET802 4.2 37.6 1.0
C03 B:1ET802 4.3 34.3 1.0
C3C B:HEM801 4.3 28.9 1.0
C2A B:HEM801 4.3 33.1 1.0
C2C B:HEM801 4.4 29.6 1.0
C3A B:HEM801 4.4 31.8 1.0
C07 B:1ET802 4.4 33.7 1.0
NE1 B:TRP409 4.4 25.2 1.0
C3B B:HEM801 4.4 31.3 1.0
C2D B:HEM801 4.4 29.3 1.0
C3D B:HEM801 4.5 31.6 1.0
C2B B:HEM801 4.5 32.2 1.0
C06 B:1ET802 4.6 41.0 1.0
C02 B:1ET802 4.6 35.5 1.0
N01 B:1ET802 4.8 37.5 1.0
N B:GLY417 4.8 30.4 1.0
C B:CYS415 4.9 28.7 1.0

Reference:

H.Huang, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Guided Design of Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 56 3024 2013.
ISSN: ISSN 0022-2623
PubMed: 23451760
DOI: 10.1021/JM4000984
Page generated: Mon Aug 5 04:11:18 2024

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