Atomistry » Iron » PDB 4iet-4ixq » 4imw
Atomistry »
  Iron »
    PDB 4iet-4ixq »
      4imw »

Iron in PDB 4imw: Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile

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

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

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile, PDB code: 4imw 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) 40.71 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.685, 111.393, 164.177, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 27.3

Other elements in 4imw:

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

Iron binding site 1 out of 2 in 4imw

Go back to Iron Binding Sites List in 4imw
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)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 in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:33.4
occ:1.00
 FE A:HEM801 0.0 33.4 1.0
ND A:HEM801 1.9 31.1 1.0
NC A:HEM801 2.0 32.0 1.0
NA A:HEM801 2.1 32.4 1.0
NB A:HEM801 2.1 32.3 1.0
SG A:CYS415 2.3 35.9 1.0
C4D A:HEM801 2.9 36.3 1.0
C1D A:HEM801 3.0 33.6 1.0
C4C A:HEM801 3.0 30.3 1.0
C1C A:HEM801 3.1 34.2 1.0
C4A A:HEM801 3.1 30.4 1.0
C1A A:HEM801 3.1 36.1 1.0
C1B A:HEM801 3.1 32.9 1.0
C4B A:HEM801 3.1 34.4 1.0
CHD A:HEM801 3.3 35.5 1.0
CHA A:HEM801 3.4 35.2 1.0
CHB A:HEM801 3.4 32.6 1.0
CHC A:HEM801 3.5 36.3 1.0
CB A:CYS415 3.5 32.8 1.0
C04 A:1EV804 4.0 35.5 1.0
C03 A:1EV804 4.2 34.3 1.0
C05 A:1EV804 4.2 38.3 1.0
C3D A:HEM801 4.2 33.6 1.0
C2D A:HEM801 4.2 32.4 1.0
C3C A:HEM801 4.2 29.6 1.0
CA A:CYS415 4.3 32.5 1.0
C2C A:HEM801 4.3 33.1 1.0
C3A A:HEM801 4.3 33.5 1.0
C2A A:HEM801 4.3 39.3 1.0
C2B A:HEM801 4.4 35.0 1.0
C3B A:HEM801 4.4 35.6 1.0
C07 A:1EV804 4.4 32.1 1.0
C02 A:1EV804 4.5 37.4 1.0
C06 A:1EV804 4.5 44.1 1.0
NE1 A:TRP409 4.5 34.1 1.0
N01 A:1EV804 4.7 39.4 1.0

Iron binding site 2 out of 2 in 4imw

Go back to Iron Binding Sites List in 4imw
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)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 in Complex with 3,5- Bis(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Benzonitrile within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:32.5
occ:1.00
 FE B:HEM801 0.0 32.5 1.0
NA B:HEM801 2.0 38.1 1.0
NB B:HEM801 2.0 37.5 1.0
NC B:HEM801 2.0 35.8 1.0
ND B:HEM801 2.1 34.6 1.0
SG B:CYS415 2.2 33.5 1.0
C1A B:HEM801 3.0 40.1 1.0
C4A B:HEM801 3.0 39.5 1.0
C4C B:HEM801 3.0 37.0 1.0
C4B B:HEM801 3.1 38.9 1.0
C1B B:HEM801 3.1 38.7 1.0
C4D B:HEM801 3.1 37.3 1.0
C1D B:HEM801 3.1 36.8 1.0
C1C B:HEM801 3.1 34.3 1.0
CHD B:HEM801 3.4 36.5 1.0
CB B:CYS415 3.4 28.3 1.0
CHA B:HEM801 3.4 39.9 1.0
CHB B:HEM801 3.4 38.9 1.0
CHC B:HEM801 3.5 38.3 1.0
C04 B:1EV802 4.0 37.5 1.0
C05 B:1EV802 4.1 38.2 1.0
C03 B:1EV802 4.2 36.6 1.0
C2A B:HEM801 4.2 40.5 1.0
C3A B:HEM801 4.2 40.2 1.0
C3C B:HEM801 4.3 36.2 1.0
C3B B:HEM801 4.3 37.1 1.0
CA B:CYS415 4.3 29.2 1.0
C2C B:HEM801 4.3 35.5 1.0
C2B B:HEM801 4.3 37.4 1.0
C3D B:HEM801 4.3 39.0 1.0
C2D B:HEM801 4.3 38.6 1.0
C06 B:1EV802 4.4 41.4 1.0
C02 B:1EV802 4.4 35.2 1.0
C07 B:1EV802 4.5 35.8 1.0
NE1 B:TRP409 4.5 31.5 1.0
N01 B:1EV802 4.5 34.9 1.0
N B:GLY417 4.9 34.1 1.0
C B:CYS415 5.0 30.6 1.0

Reference:

H.Huang, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Guided Design of Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 56 3024 2013.
ISSN: ISSN 0022-2623
PubMed: 23451760
DOI: 10.1021/JM4000984
Page generated: Mon Aug 5 04:11:18 2024

Last articles

Ca in 4Z72
Ca in 4Z70
Ca in 4Z6Z
Ca in 4Z6W
Ca in 4Z6V
Ca in 4Z6U
Ca in 4Z6T
Ca in 4Z6S
Ca in 4Z2A
Ca in 4Z6R
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy