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Iron in PDB 5fvq: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl) 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-(4-Methylpiperazin-1-Yl) 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-(4-Methylpiperazin-1-Yl) 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-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine, PDB code: 5fvq 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) 49.541 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.980, 110.580, 163.670, 90.00, 90.00, 90.00
R / Rfree (%) 18.41 / 22.67

Other elements in 5fvq:

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

Iron binding site 1 out of 2 in 5fvq

Go back to Iron Binding Sites List in 5fvq
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-(4-Methylpiperazin-1-Yl) 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-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:26.3
occ:1.00
 FE A:HEM750 0.0 26.3 1.0
NC A:HEM750 2.0 23.5 1.0
NA A:HEM750 2.1 26.8 1.0
ND A:HEM750 2.1 21.9 1.0
NB A:HEM750 2.1 30.0 1.0
SG A:CYS415 2.3 26.8 1.0
C4C A:HEM750 3.0 19.1 1.0
C1A A:HEM750 3.1 26.1 1.0
C4D A:HEM750 3.1 29.0 1.0
C1C A:HEM750 3.1 23.6 1.0
C1D A:HEM750 3.1 29.1 1.0
C4A A:HEM750 3.1 27.9 1.0
C1B A:HEM750 3.1 31.8 1.0
C4B A:HEM750 3.2 33.0 1.0
CB A:CYS415 3.4 22.0 1.0
CHD A:HEM750 3.4 25.8 1.0
CHA A:HEM750 3.4 31.4 1.0
CHB A:HEM750 3.5 29.1 1.0
CHC A:HEM750 3.5 22.1 1.0
C03 A:W64800 4.1 28.9 1.0
CA A:CYS415 4.1 26.5 1.0
C04 A:W64800 4.2 24.7 1.0
C3C A:HEM750 4.3 23.9 1.0
C2C A:HEM750 4.3 28.8 1.0
C2A A:HEM750 4.3 30.2 1.0
C3D A:HEM750 4.3 29.7 1.0
C3A A:HEM750 4.3 34.6 1.0
C2D A:HEM750 4.3 27.6 1.0
C07 A:W64800 4.3 26.4 1.0
C2B A:HEM750 4.4 31.2 1.0
C3B A:HEM750 4.4 31.7 1.0
NE1 A:TRP409 4.4 25.2 1.0
C02 A:W64800 4.7 27.5 1.0
C05 A:W64800 4.7 29.0 1.0
N A:GLY417 4.8 29.3 1.0
C A:CYS415 4.8 22.3 1.0
N A:VAL416 5.0 24.2 1.0

Iron binding site 2 out of 2 in 5fvq

Go back to Iron Binding Sites List in 5fvq
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-(4-Methylpiperazin-1-Yl) 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-(4-Methylpiperazin-1-Yl) Pyridin-3-Yl)Ethyl)Pyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:25.1
occ:1.00
 FE B:HEM750 0.0 25.1 1.0
ND B:HEM750 2.1 21.6 1.0
NA B:HEM750 2.1 26.1 1.0
NB B:HEM750 2.1 33.9 1.0
NC B:HEM750 2.1 24.9 1.0
SG B:CYS415 2.4 24.7 1.0
C4D B:HEM750 3.1 24.9 1.0
C1A B:HEM750 3.1 26.1 1.0
C1D B:HEM750 3.1 19.7 1.0
C4C B:HEM750 3.1 20.0 1.0
C1B B:HEM750 3.1 30.1 1.0
C4A B:HEM750 3.1 28.5 1.0
C4B B:HEM750 3.1 33.7 1.0
C1C B:HEM750 3.1 28.3 1.0
CB B:CYS415 3.3 17.7 1.0
CHA B:HEM750 3.4 25.4 1.0
CHD B:HEM750 3.4 23.6 1.0
CHB B:HEM750 3.5 27.1 1.0
CHC B:HEM750 3.5 33.2 1.0
C03 B:W64800 4.1 21.7 1.0
CA B:CYS415 4.1 17.8 1.0
C04 B:W64800 4.2 24.0 1.0
C3D B:HEM750 4.3 24.3 1.0
C2A B:HEM750 4.3 31.8 1.0
C2D B:HEM750 4.3 18.7 1.0
C2B B:HEM750 4.3 33.0 1.0
C3A B:HEM750 4.3 27.1 1.0
C3C B:HEM750 4.3 23.6 1.0
C3B B:HEM750 4.3 35.7 1.0
C2C B:HEM750 4.4 24.5 1.0
NE1 B:TRP409 4.4 25.3 1.0
C07 B:W64800 4.4 21.8 1.0
C02 B:W64800 4.6 28.8 1.0
N B:GLY417 4.7 27.8 1.0
C B:CYS415 4.8 15.2 1.0
C05 B:W64800 4.8 28.7 1.0
N B:VAL416 4.9 18.1 1.0
CD1 B:TRP409 5.0 23.5 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: Tue Aug 6 01:20:49 2024

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