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Iron in PDB 4jse: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jse 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) 49.34 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.740, 110.247, 163.930, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.5

Other elements in 4jse:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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 Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) (pdb code 4jse). 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 Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jse:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4jse

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

b:27.2
occ:1.00
 FE A:HEM801 0.0 27.2 1.0
NC A:HEM801 2.0 26.8 1.0
NA A:HEM801 2.1 30.1 1.0
NB A:HEM801 2.1 29.4 1.0
ND A:HEM801 2.1 27.3 1.0
SG A:CYS415 2.5 28.7 1.0
C4C A:HEM801 3.0 26.5 1.0
C1C A:HEM801 3.1 27.1 1.0
C4A A:HEM801 3.1 29.4 1.0
C4D A:HEM801 3.1 29.2 1.0
C1B A:HEM801 3.1 30.6 1.0
C1A A:HEM801 3.1 27.4 1.0
C4B A:HEM801 3.1 30.0 1.0
C1D A:HEM801 3.1 27.5 1.0
CHB A:HEM801 3.4 29.0 1.0
CB A:CYS415 3.4 25.9 1.0
CHD A:HEM801 3.4 26.3 1.0
CHC A:HEM801 3.5 25.8 1.0
CHA A:HEM801 3.5 27.9 1.0
C04 A:QJ2805 4.1 24.8 1.0
C03 A:QJ2805 4.1 21.7 1.0
CA A:CYS415 4.2 26.3 1.0
C3C A:HEM801 4.3 26.0 1.0
C2C A:HEM801 4.3 26.8 1.0
C3D A:HEM801 4.3 28.1 1.0
C3A A:HEM801 4.3 30.2 1.0
C2B A:HEM801 4.3 30.3 1.0
C2A A:HEM801 4.3 28.9 1.0
C3B A:HEM801 4.3 30.0 1.0
C2D A:HEM801 4.3 26.0 1.0
C07 A:QJ2805 4.4 22.8 1.0
C05 A:QJ2805 4.5 28.6 1.0
NE1 A:TRP409 4.5 28.6 1.0
C02 A:QJ2805 4.5 25.3 1.0
C06 A:QJ2805 4.9 32.5 1.0
N01 A:QJ2805 4.9 26.8 1.0
N A:GLY417 4.9 26.3 1.0
C A:CYS415 4.9 25.9 1.0

Iron binding site 2 out of 2 in 4jse

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

b:25.0
occ:1.00
 FE B:HEM801 0.0 25.0 1.0
NB B:HEM801 2.0 23.0 1.0
NC B:HEM801 2.1 24.4 1.0
NA B:HEM801 2.1 28.2 1.0
ND B:HEM801 2.1 24.6 1.0
SG B:CYS415 2.5 22.3 1.0
C4B B:HEM801 3.0 24.9 1.0
C1A B:HEM801 3.1 25.5 1.0
C1C B:HEM801 3.1 23.4 1.0
C4D B:HEM801 3.1 24.0 1.0
C1D B:HEM801 3.1 24.7 1.0
C4C B:HEM801 3.1 24.6 1.0
C4A B:HEM801 3.1 26.0 1.0
C1B B:HEM801 3.1 25.4 1.0
CHC B:HEM801 3.4 25.5 1.0
CB B:CYS415 3.4 20.9 1.0
CHA B:HEM801 3.4 25.5 1.0
CHD B:HEM801 3.4 24.9 1.0
CHB B:HEM801 3.5 25.5 1.0
C04 B:QJ2805 4.1 22.6 1.0
C03 B:QJ2805 4.2 20.8 1.0
CA B:CYS415 4.2 21.5 1.0
C2A B:HEM801 4.3 29.1 1.0
C3B B:HEM801 4.3 25.7 1.0
C3A B:HEM801 4.3 27.4 1.0
C3D B:HEM801 4.3 23.6 1.0
C3C B:HEM801 4.3 22.0 1.0
C2C B:HEM801 4.3 23.6 1.0
C2D B:HEM801 4.3 23.9 1.0
C2B B:HEM801 4.3 24.6 1.0
C07 B:QJ2805 4.4 21.9 1.0
NE1 B:TRP409 4.4 23.5 1.0
C05 B:QJ2805 4.5 27.4 1.0
C02 B:QJ2805 4.6 22.1 1.0
N B:GLY417 4.9 23.1 1.0
C06 B:QJ2805 4.9 31.9 1.0
C B:CYS415 4.9 21.2 1.0
N01 B:QJ2805 4.9 26.5 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Mon Aug 5 04:51:09 2024

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