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Iron in PDB 4k5d: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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 (S)-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 (S)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine, PDB code: 4k5d 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) 92.19 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.957, 110.933, 164.384, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 23.3

Other elements in 4k5d:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine (pdb code 4k5d). 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 (S)-1,2-Bis((2-Amino-4-Methylpyridin-6-Yl)-Methoxy)-Propan-3- Amine, PDB code: 4k5d:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4k5d

Go back to Iron Binding Sites List in 4k5d
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:30.6
occ:1.00
 FE A:HEM801 0.0 30.6 1.0
NC A:HEM801 2.0 30.2 1.0
NA A:HEM801 2.0 33.8 1.0
ND A:HEM801 2.1 31.7 1.0
NB A:HEM801 2.1 32.1 1.0
SG A:CYS415 2.4 32.1 1.0
C4C A:HEM801 3.0 30.2 1.0
C1C A:HEM801 3.1 30.4 1.0
C1D A:HEM801 3.1 31.7 1.0
C4A A:HEM801 3.1 33.0 1.0
C1A A:HEM801 3.1 32.6 1.0
C4D A:HEM801 3.2 32.5 1.0
C4B A:HEM801 3.2 32.9 1.0
C1B A:HEM801 3.2 33.4 1.0
CB A:CYS415 3.3 29.9 1.0
CHD A:HEM801 3.4 32.1 1.0
CHB A:HEM801 3.5 33.1 1.0
CHC A:HEM801 3.5 31.4 1.0
CHA A:HEM801 3.6 32.5 1.0
CA A:CYS415 4.1 30.1 1.0
C04 A:1Q6804 4.1 27.0 1.0
C03 A:1Q6804 4.2 25.7 1.0
C3C A:HEM801 4.3 31.2 1.0
C2C A:HEM801 4.4 30.7 1.0
NE1 A:TRP409 4.4 32.3 1.0
C3A A:HEM801 4.4 34.5 1.0
C2A A:HEM801 4.4 34.3 1.0
C2D A:HEM801 4.4 33.3 1.0
C3D A:HEM801 4.4 34.2 1.0
C05 A:1Q6804 4.4 29.3 1.0
C07 A:1Q6804 4.5 25.5 1.0
C3B A:HEM801 4.5 34.5 1.0
C2B A:HEM801 4.5 35.0 1.0
C02 A:1Q6804 4.7 26.3 1.0
N A:GLY417 4.8 30.4 1.0
C06 A:1Q6804 4.8 32.4 1.0
C A:CYS415 4.8 30.6 1.0
N01 A:1Q6804 4.9 27.8 1.0

Iron binding site 2 out of 2 in 4k5d

Go back to Iron Binding Sites List in 4k5d
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with (S)-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 (S)-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:29.4
occ:1.00
 FE B:HEM801 0.0 29.4 1.0
NC B:HEM801 2.0 28.4 1.0
NA B:HEM801 2.0 31.8 1.0
ND B:HEM801 2.1 28.3 1.0
NB B:HEM801 2.1 29.9 1.0
SG B:CYS415 2.4 29.5 1.0
C4C B:HEM801 3.0 27.4 1.0
C1A B:HEM801 3.1 31.7 1.0
C1D B:HEM801 3.1 27.8 1.0
C1C B:HEM801 3.1 29.0 1.0
C4A B:HEM801 3.1 31.1 1.0
C4D B:HEM801 3.1 29.7 1.0
C4B B:HEM801 3.1 32.4 1.0
C1B B:HEM801 3.2 31.7 1.0
CB B:CYS415 3.3 29.0 1.0
CHD B:HEM801 3.4 27.1 1.0
CHA B:HEM801 3.5 30.4 1.0
CHC B:HEM801 3.5 30.9 1.0
CHB B:HEM801 3.5 32.1 1.0
C04 B:1Q6804 4.1 31.3 1.0
CA B:CYS415 4.1 28.9 1.0
C05 B:1Q6804 4.3 32.9 1.0
C3C B:HEM801 4.3 27.9 1.0
C03 B:1Q6804 4.3 30.3 1.0
C2A B:HEM801 4.3 33.7 1.0
C2C B:HEM801 4.4 28.7 1.0
NE1 B:TRP409 4.4 27.5 1.0
C3A B:HEM801 4.4 33.1 1.0
C3D B:HEM801 4.4 30.7 1.0
C2D B:HEM801 4.4 28.1 1.0
C3B B:HEM801 4.5 33.7 1.0
C2B B:HEM801 4.5 34.6 1.0
C06 B:1Q6804 4.5 35.2 1.0
C02 B:1Q6804 4.6 30.0 1.0
C07 B:1Q6804 4.6 27.9 1.0
N01 B:1Q6804 4.7 31.2 1.0
N B:GLY417 4.8 31.5 1.0
C B:CYS415 4.8 29.4 1.0
N B:VAL416 4.9 29.9 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 05:00:31 2024

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