Atomistry » Iron » PDB 4uh1-4ur1 » 4uh4
Atomistry »
  Iron »
    PDB 4uh1-4ur1 »
      4uh4 »

Iron in PDB 4uh4: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile

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

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uh4 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 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.902, 110.792, 164.261, 90.00, 90.00, 90.00
R / Rfree (%) 19.076 / 22.362

Other elements in 4uh4:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile 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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile (pdb code 4uh4). 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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile, PDB code: 4uh4:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uh4

Go back to Iron Binding Sites List in 4uh4
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile


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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:28.5
occ:1.00
 FE A:HEM750 0.0 28.5 1.0
NC A:HEM750 2.0 27.4 1.0
NA A:HEM750 2.0 31.3 1.0
ND A:HEM750 2.1 29.0 1.0
NB A:HEM750 2.1 30.7 1.0
SG A:CYS415 2.3 29.7 1.0
C4C A:HEM750 3.0 27.8 1.0
C1D A:HEM750 3.1 28.2 1.0
C1C A:HEM750 3.1 28.5 1.0
C4A A:HEM750 3.1 30.6 1.0
C4B A:HEM750 3.1 31.5 1.0
C4D A:HEM750 3.1 30.5 1.0
C1A A:HEM750 3.2 30.1 1.0
C1B A:HEM750 3.2 30.5 1.0
CB A:CYS415 3.3 28.3 1.0
CHD A:HEM750 3.4 28.3 1.0
CHB A:HEM750 3.5 29.9 1.0
CHC A:HEM750 3.5 30.1 1.0
CHA A:HEM750 3.6 30.6 1.0
C04 A:Q1T800 4.1 22.8 1.0
CA A:CYS415 4.1 27.2 1.0
C03 A:Q1T800 4.2 21.4 1.0
C3C A:HEM750 4.3 28.2 1.0
C2C A:HEM750 4.4 28.5 1.0
NE1 A:TRP409 4.4 28.6 1.0
C2D A:HEM750 4.4 28.9 1.0
C3A A:HEM750 4.4 32.0 1.0
C2A A:HEM750 4.4 31.0 1.0
C3D A:HEM750 4.4 29.6 1.0
C3B A:HEM750 4.5 32.5 1.0
C07 A:Q1T800 4.5 22.7 1.0
C05 A:Q1T800 4.5 23.8 1.0
C2B A:HEM750 4.5 32.5 1.0
C02 A:Q1T800 4.6 21.8 1.0
N A:GLY417 4.7 28.9 1.0
C A:CYS415 4.8 27.6 1.0
C06 A:Q1T800 4.8 27.1 1.0
N01 A:Q1T800 4.9 24.2 1.0
CD1 A:TRP409 5.0 28.2 1.0
N A:VAL416 5.0 27.0 1.0

Iron binding site 2 out of 2 in 4uh4

Go back to Iron Binding Sites List in 4uh4
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile


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 3-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)- 5-(Methyl(2-(Methylamino)Ethyl)Amino)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:27.4
occ:1.00
 FE B:HEM750 0.0 27.4 1.0
NC B:HEM750 2.0 26.9 1.0
NA B:HEM750 2.0 30.4 1.0
NB B:HEM750 2.1 28.5 1.0
ND B:HEM750 2.1 29.0 1.0
SG B:CYS415 2.4 25.2 1.0
C4C B:HEM750 3.1 26.8 1.0
C1C B:HEM750 3.1 28.1 1.0
C4A B:HEM750 3.1 29.5 1.0
C4B B:HEM750 3.1 30.4 1.0
C1D B:HEM750 3.1 28.3 1.0
C1A B:HEM750 3.1 29.1 1.0
C1B B:HEM750 3.1 29.1 1.0
C4D B:HEM750 3.2 28.4 1.0
CB B:CYS415 3.4 23.3 1.0
CHD B:HEM750 3.4 26.9 1.0
CHC B:HEM750 3.5 29.3 1.0
CHB B:HEM750 3.5 29.5 1.0
CHA B:HEM750 3.5 28.4 1.0
C04 B:Q1T800 4.2 31.8 1.0
CA B:CYS415 4.2 23.6 1.0
C03 B:Q1T800 4.2 30.2 1.0
C3C B:HEM750 4.3 26.9 1.0
C2C B:HEM750 4.4 27.6 1.0
C3A B:HEM750 4.4 30.3 1.0
C2A B:HEM750 4.4 31.0 1.0
C3B B:HEM750 4.4 31.7 1.0
C2D B:HEM750 4.5 28.3 1.0
NE1 B:TRP409 4.5 24.2 1.0
C3D B:HEM750 4.5 29.1 1.0
C2B B:HEM750 4.5 30.9 1.0
C07 B:Q1T800 4.5 31.4 1.0
C05 B:Q1T800 4.5 31.8 1.0
C02 B:Q1T800 4.6 31.1 1.0
N B:GLY417 4.7 28.4 1.0
C06 B:Q1T800 4.9 33.7 1.0
C B:CYS415 4.9 24.4 1.0
N01 B:Q1T800 4.9 31.9 1.0
N B:VAL416 4.9 24.8 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Sun Dec 13 15:49:16 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy