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Iron in PDB 4jsh: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-2- Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-2- Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-2- Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-2- Amine, PDB code: 4jsh 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) 40.78 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.729, 111.565, 164.331, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 25.3

Other elements in 4jsh:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-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 Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-2- Amine (pdb code 4jsh). 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 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-2- Amine, PDB code: 4jsh:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4jsh

Go back to Iron Binding Sites List in 4jsh
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-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 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:43.2
occ:1.00
 FE A:HEM801 0.0 43.2 1.0
ND A:HEM801 1.9 40.3 1.0
NA A:HEM801 2.0 45.7 1.0
NC A:HEM801 2.1 40.5 1.0
NB A:HEM801 2.1 41.2 1.0
SG A:CYS415 2.3 46.9 1.0
C4D A:HEM801 2.9 42.8 1.0
C1D A:HEM801 3.0 40.0 1.0
C1A A:HEM801 3.0 47.9 1.0
C4A A:HEM801 3.0 48.0 1.0
C4B A:HEM801 3.1 43.2 1.0
C1B A:HEM801 3.1 43.3 1.0
C4C A:HEM801 3.1 41.2 1.0
C1C A:HEM801 3.1 40.8 1.0
CHA A:HEM801 3.4 42.9 1.0
CHC A:HEM801 3.4 44.6 1.0
CHB A:HEM801 3.4 43.5 1.0
CHD A:HEM801 3.4 42.4 1.0
CB A:CYS415 3.5 42.9 1.0
C04 A:Q15803 4.0 50.7 1.0
C05 A:Q15803 4.1 50.5 1.0
CA A:CYS415 4.2 42.8 1.0
C03 A:Q15803 4.2 50.2 1.0
C2A A:HEM801 4.2 49.6 1.0
C3D A:HEM801 4.2 48.1 1.0
C3A A:HEM801 4.2 48.5 1.0
C3C A:HEM801 4.2 42.5 1.0
C2D A:HEM801 4.2 42.2 1.0
C2C A:HEM801 4.3 42.9 1.0
C2B A:HEM801 4.3 49.1 1.0
C06 A:Q15803 4.3 60.0 1.0
C3B A:HEM801 4.3 47.8 1.0
C02 A:Q15803 4.4 53.5 1.0
NE1 A:TRP409 4.5 41.1 1.0
N01 A:Q15803 4.5 56.8 1.0
C07 A:Q15803 4.5 49.8 1.0
O09 A:Q15803 4.6 58.3 1.0
N A:GLY417 4.9 44.5 1.0
C A:CYS415 5.0 45.9 1.0

Iron binding site 2 out of 2 in 4jsh

Go back to Iron Binding Sites List in 4jsh
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-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 4-Methyl-6-((3-(Piperidin-4-Ylmethoxy)Phenoxy)Methyl)Pyridin-2- Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:43.3
occ:1.00
 FE B:HEM801 0.0 43.3 1.0
ND B:HEM801 1.9 37.9 1.0
NA B:HEM801 2.0 46.6 1.0
NB B:HEM801 2.1 42.6 1.0
NC B:HEM801 2.1 41.7 1.0
SG B:CYS415 2.4 45.9 1.0
C4D B:HEM801 2.9 40.5 1.0
C1D B:HEM801 2.9 40.1 1.0
C1A B:HEM801 3.0 45.6 1.0
C4A B:HEM801 3.0 47.8 1.0
C4B B:HEM801 3.0 45.4 1.0
C4C B:HEM801 3.0 40.8 1.0
C1B B:HEM801 3.0 45.9 1.0
C1C B:HEM801 3.1 41.9 1.0
CHA B:HEM801 3.4 43.2 1.0
CHD B:HEM801 3.4 40.7 1.0
CHB B:HEM801 3.4 49.2 1.0
CHC B:HEM801 3.4 43.5 1.0
CB B:CYS415 3.6 40.5 1.0
C05 B:Q15804 3.9 39.7 1.0
C04 B:Q15804 4.0 35.1 1.0
C06 B:Q15804 4.1 45.8 1.0
C2A B:HEM801 4.2 51.7 1.0
C2D B:HEM801 4.2 40.6 1.0
C3A B:HEM801 4.2 48.4 1.0
C3D B:HEM801 4.2 42.4 1.0
C3C B:HEM801 4.2 40.3 1.0
C2C B:HEM801 4.3 41.6 1.0
C2B B:HEM801 4.3 46.0 1.0
C03 B:Q15804 4.3 33.2 1.0
C3B B:HEM801 4.3 47.5 1.0
N01 B:Q15804 4.3 38.4 1.0
CA B:CYS415 4.3 42.2 1.0
C02 B:Q15804 4.4 33.8 1.0
O09 B:Q15804 4.4 46.5 1.0
NE1 B:TRP409 4.5 40.3 1.0
C07 B:Q15804 4.6 33.2 1.0
C08 B:Q15804 4.7 49.4 1.0
N B:GLY417 4.7 50.4 1.0
CA B:GLY417 4.9 49.6 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 04:51:18 2024

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