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Iron in PDB 5fvs: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)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-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5fvs 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) 38.863 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.908, 110.484, 164.053, 90.00, 90.00, 90.00
R / Rfree (%) 18.54 / 22.83

Other elements in 5fvs:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)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-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine (pdb code 5fvs). 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-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5fvs:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 5fvs

Go back to Iron Binding Sites List in 5fvs
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)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-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:29.9
occ:1.00
FE A:HEM750 0.0 29.9 1.0
NC A:HEM750 2.1 25.8 1.0
ND A:HEM750 2.1 28.4 1.0
NB A:HEM750 2.1 30.6 1.0
NA A:HEM750 2.1 33.6 1.0
SG A:CYS415 2.3 31.4 1.0
C4C A:HEM750 3.0 22.5 1.0
C1D A:HEM750 3.1 35.4 1.0
C1C A:HEM750 3.1 28.2 1.0
C4D A:HEM750 3.1 35.2 1.0
C1B A:HEM750 3.1 35.6 1.0
C4A A:HEM750 3.1 32.2 1.0
C1A A:HEM750 3.1 30.5 1.0
C4B A:HEM750 3.1 35.0 1.0
CB A:CYS415 3.3 27.0 1.0
CHD A:HEM750 3.4 28.6 1.0
CHB A:HEM750 3.5 31.7 1.0
CHA A:HEM750 3.5 31.6 1.0
CHC A:HEM750 3.5 32.1 1.0
C03 A:W66800 4.0 35.7 1.0
C04 A:W66800 4.1 31.9 1.0
CA A:CYS415 4.1 29.4 1.0
C07 A:W66800 4.2 29.4 1.0
C3C A:HEM750 4.3 29.5 1.0
C2C A:HEM750 4.3 34.9 1.0
C3D A:HEM750 4.3 31.8 1.0
C2D A:HEM750 4.3 31.5 1.0
C2B A:HEM750 4.3 31.7 1.0
C3B A:HEM750 4.4 34.2 1.0
NE1 A:TRP409 4.4 34.1 1.0
C2A A:HEM750 4.4 37.2 1.0
C3A A:HEM750 4.4 36.5 1.0
C02 A:W66800 4.6 25.0 1.0
C05 A:W66800 4.7 38.2 1.0
N A:GLY417 4.8 32.0 1.0
C A:CYS415 4.8 24.7 1.0
N A:VAL416 5.0 28.5 1.0

Iron binding site 2 out of 2 in 5fvs

Go back to Iron Binding Sites List in 5fvs
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)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-(2-(5-(3-(Methylamino)Propyl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:29.7
occ:1.00
FE B:HEM750 0.0 29.7 1.0
NB B:HEM750 2.1 36.5 1.0
NA B:HEM750 2.1 31.6 1.0
NC B:HEM750 2.1 27.2 1.0
ND B:HEM750 2.1 26.8 1.0
SG B:CYS415 2.4 27.5 1.0
C1D B:HEM750 3.1 25.7 1.0
C1B B:HEM750 3.1 37.9 1.0
C4C B:HEM750 3.1 24.7 1.0
C4A B:HEM750 3.1 28.7 1.0
C4B B:HEM750 3.1 39.3 1.0
C1A B:HEM750 3.1 37.0 1.0
C4D B:HEM750 3.1 30.7 1.0
C1C B:HEM750 3.1 32.0 1.0
CB B:CYS415 3.3 24.4 1.0
CHD B:HEM750 3.4 23.9 1.0
CHB B:HEM750 3.4 31.9 1.0
CHC B:HEM750 3.5 38.5 1.0
CHA B:HEM750 3.5 34.4 1.0
C03 B:W66800 4.1 31.6 1.0
CA B:CYS415 4.1 21.4 1.0
C04 B:W66800 4.2 33.4 1.0
C2B B:HEM750 4.3 41.2 1.0
C2A B:HEM750 4.3 35.1 1.0
C3B B:HEM750 4.3 37.7 1.0
C3A B:HEM750 4.3 31.7 1.0
C3C B:HEM750 4.3 26.4 1.0
C2D B:HEM750 4.3 27.9 1.0
C07 B:W66800 4.3 27.9 1.0
C3D B:HEM750 4.3 32.5 1.0
C2C B:HEM750 4.3 34.9 1.0
NE1 B:TRP409 4.4 29.1 1.0
C02 B:W66800 4.6 31.8 1.0
N B:GLY417 4.8 28.8 1.0
C05 B:W66800 4.8 40.0 1.0
C B:CYS415 4.8 19.5 1.0
N B:VAL416 4.9 21.9 1.0

Reference:

H.Wang, Y.Qin, H.Li, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition By Optimization of the 2-Aminopyridine-Based Scaffold with A Pyridine Linker. J.Med.Chem. V. 59 4913 2016.
ISSN: ISSN 0022-2623
PubMed: 27050842
DOI: 10.1021/ACS.JMEDCHEM.6B00273
Page generated: Sun Dec 13 16:01:46 2020

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