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Iron in PDB 4k5e: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine, PDB code: 4k5e 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) 32.24 / 1.89
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.996, 110.666, 164.391, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.2

Other elements in 4k5e:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- 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 (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine (pdb code 4k5e). 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 (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine, PDB code: 4k5e:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4k5e

Go back to Iron Binding Sites List in 4k5e
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- 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 (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:25.6
occ:1.00
 FE A:HEM801 0.0 25.6 1.0
NB A:HEM801 2.0 25.4 1.0
NA A:HEM801 2.1 29.8 1.0
ND A:HEM801 2.1 27.1 1.0
NC A:HEM801 2.1 24.0 1.0
SG A:CYS415 2.5 27.0 1.0
C1B A:HEM801 3.1 26.8 1.0
C4A A:HEM801 3.1 27.2 1.0
C1D A:HEM801 3.1 25.6 1.0
C4B A:HEM801 3.1 25.9 1.0
C1A A:HEM801 3.1 25.9 1.0
C4D A:HEM801 3.1 26.1 1.0
C4C A:HEM801 3.1 24.2 1.0
C1C A:HEM801 3.1 24.4 1.0
CHD A:HEM801 3.4 26.1 1.0
CHB A:HEM801 3.4 26.3 1.0
CB A:CYS415 3.4 24.6 1.0
CHA A:HEM801 3.4 25.6 1.0
CHC A:HEM801 3.5 24.6 1.0
C04 A:1Q7803 4.0 33.2 1.0
C03 A:1Q7803 4.1 29.0 1.0
CA A:CYS415 4.2 23.8 1.0
C2B A:HEM801 4.3 26.1 1.0
C3B A:HEM801 4.3 25.4 1.0
C2A A:HEM801 4.3 26.8 1.0
C3A A:HEM801 4.3 28.9 1.0
C3D A:HEM801 4.3 27.1 1.0
C2D A:HEM801 4.3 25.9 1.0
C3C A:HEM801 4.3 22.9 1.0
C2C A:HEM801 4.4 25.6 1.0
C07 A:1Q7803 4.4 32.3 1.0
C05 A:1Q7803 4.4 36.2 1.0
NE1 A:TRP409 4.4 26.8 1.0
C02 A:1Q7803 4.5 30.4 1.0
C06 A:1Q7803 4.8 38.9 1.0
N01 A:1Q7803 4.8 34.3 1.0
N A:GLY417 4.9 26.5 1.0
C A:CYS415 4.9 24.4 1.0

Iron binding site 2 out of 2 in 4k5e

Go back to Iron Binding Sites List in 4k5e
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- 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 (R)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:22.3
occ:1.00
 FE B:HEM801 0.0 22.3 1.0
ND B:HEM801 2.1 23.0 1.0
NC B:HEM801 2.1 23.0 1.0
NB B:HEM801 2.1 21.8 1.0
NA B:HEM801 2.1 23.9 1.0
SG B:CYS415 2.5 22.0 1.0
C1A B:HEM801 3.0 22.5 1.0
C1C B:HEM801 3.0 22.1 1.0
C4B B:HEM801 3.1 24.8 1.0
C4D B:HEM801 3.1 23.9 1.0
C1D B:HEM801 3.1 21.5 1.0
C4C B:HEM801 3.1 21.3 1.0
C1B B:HEM801 3.1 21.6 1.0
C4A B:HEM801 3.1 22.1 1.0
CHC B:HEM801 3.4 23.7 1.0
CHA B:HEM801 3.4 21.8 1.0
CHD B:HEM801 3.5 21.8 1.0
CB B:CYS415 3.5 21.1 1.0
CHB B:HEM801 3.5 21.1 1.0
C04 B:1Q7803 4.0 31.2 1.0
C03 B:1Q7803 4.1 26.3 1.0
CA B:CYS415 4.2 21.1 1.0
C2C B:HEM801 4.3 20.4 1.0
C2A B:HEM801 4.3 26.4 1.0
C3C B:HEM801 4.3 21.6 1.0
C3B B:HEM801 4.3 24.6 1.0
C3D B:HEM801 4.3 22.4 1.0
C2D B:HEM801 4.3 22.4 1.0
C2B B:HEM801 4.3 24.2 1.0
C3A B:HEM801 4.3 23.3 1.0
C05 B:1Q7803 4.4 34.1 1.0
NE1 B:TRP409 4.4 20.9 1.0
C07 B:1Q7803 4.4 29.8 1.0
C02 B:1Q7803 4.5 27.4 1.0
C06 B:1Q7803 4.7 36.8 1.0
N01 B:1Q7803 4.8 31.3 1.0
N B:GLY417 4.9 21.3 1.0
C B:CYS415 4.9 21.0 1.0

Reference:

Q.Jing, H.Li, G.Chreifi, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Chiral Linkers to Improve Selectivity of Double-Headed Neuronal Nitric Oxide Synthase Inhibitors. Bioorg.Med.Chem.Lett. V. 23 5674 2013.
ISSN: ISSN 0960-894X
PubMed: 23993333
DOI: 10.1016/J.BMCL.2013.08.034
Page generated: Mon Aug 5 05:17:31 2024

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