Atomistry » Iron » PDB 4ccx-4cun » 4ctr
Atomistry »
  Iron »
    PDB 4ccx-4cun »
      4ctr »

Iron in PDB 4ctr: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol, PDB code: 4ctr 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) 92.22 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.547, 111.422, 164.309, 90.00, 90.00, 90.00
R / Rfree (%) 19.791 / 26.219

Other elements in 4ctr:

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

Iron binding site 1 out of 2 in 4ctr

Go back to Iron Binding Sites List in 4ctr
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol


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 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:45.2
occ:1.00
 FE A:HEM750 0.0 45.2 1.0
NC A:HEM750 2.0 45.1 1.0
NA A:HEM750 2.0 50.0 1.0
ND A:HEM750 2.1 44.4 1.0
NB A:HEM750 2.1 46.5 1.0
SG A:CYS415 2.2 47.1 1.0
C4C A:HEM750 3.0 42.1 1.0
C1D A:HEM750 3.0 47.5 1.0
C4A A:HEM750 3.1 48.5 1.0
C1C A:HEM750 3.1 42.4 1.0
C1B A:HEM750 3.1 47.8 1.0
C4B A:HEM750 3.2 43.2 1.0
C1A A:HEM750 3.2 46.3 1.0
C4D A:HEM750 3.2 51.9 1.0
CHD A:HEM750 3.3 45.5 1.0
CB A:CYS415 3.3 46.2 1.0
CHB A:HEM750 3.5 45.9 1.0
CHC A:HEM750 3.5 42.6 1.0
CHA A:HEM750 3.7 49.9 1.0
CA A:CYS415 4.1 43.5 1.0
C3C A:HEM750 4.3 46.0 1.0
NE1 A:TRP409 4.3 42.3 1.0
C2C A:HEM750 4.4 46.9 1.0
C3A A:HEM750 4.4 49.6 1.0
C23 A:S20800 4.4 50.0 1.0
C2D A:HEM750 4.4 46.6 1.0
C2A A:HEM750 4.4 50.5 1.0
C24 A:S20800 4.5 52.4 1.0
C3B A:HEM750 4.5 47.5 1.0
C3D A:HEM750 4.5 53.0 1.0
C2B A:HEM750 4.5 49.1 1.0
C27 A:S20800 4.7 48.2 1.0
N A:GLY417 4.8 43.7 1.0
C22 A:S20800 4.8 52.9 1.0
C A:CYS415 4.9 46.3 1.0
C25 A:S20800 4.9 54.0 1.0
N A:VAL416 5.0 44.8 1.0
CD1 A:TRP409 5.0 43.3 1.0

Iron binding site 2 out of 2 in 4ctr

Go back to Iron Binding Sites List in 4ctr
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol


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 2-(6-Amino-4-Methylpyridin-2-Yl)-1-(3-(2-( 6-Amino-4-Methylpyridin-2-Yl)Ethyl )Phenyl)Ethan-1-Ol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:45.6
occ:1.00
 FE B:HEM750 0.0 45.6 1.0
NC B:HEM750 1.9 43.5 1.0
NA B:HEM750 2.0 49.7 1.0
ND B:HEM750 2.1 45.1 1.0
NB B:HEM750 2.1 47.4 1.0
SG B:CYS415 2.3 47.9 1.0
C4C B:HEM750 3.0 42.8 1.0
C1C B:HEM750 3.1 42.9 1.0
C1D B:HEM750 3.1 45.0 1.0
C4B B:HEM750 3.1 49.5 1.0
C4A B:HEM750 3.2 48.5 1.0
C1A B:HEM750 3.2 48.5 1.0
C4D B:HEM750 3.2 47.6 1.0
C1B B:HEM750 3.2 46.9 1.0
CB B:CYS415 3.2 46.1 1.0
CHD B:HEM750 3.4 43.6 1.0
CHC B:HEM750 3.5 48.4 1.0
CHB B:HEM750 3.5 49.1 1.0
CHA B:HEM750 3.6 45.1 1.0
CA B:CYS415 4.1 43.6 1.0
C3C B:HEM750 4.3 44.2 1.0
C23 B:S20800 4.3 49.8 1.0
C2C B:HEM750 4.3 44.8 1.0
NE1 B:TRP409 4.4 45.5 1.0
C24 B:S20800 4.4 50.6 1.0
C2D B:HEM750 4.4 50.3 1.0
C3B B:HEM750 4.4 49.2 1.0
C2A B:HEM750 4.5 53.2 1.0
C3A B:HEM750 4.5 51.0 1.0
C3D B:HEM750 4.5 50.3 1.0
C2B B:HEM750 4.5 50.8 1.0
N B:GLY417 4.7 47.5 1.0
C22 B:S20800 4.7 49.7 1.0
C27 B:S20800 4.7 47.9 1.0
C B:CYS415 4.8 42.7 1.0
C25 B:S20800 4.9 56.4 1.0
CA B:GLY417 4.9 50.3 1.0
CD1 B:TRP409 5.0 45.7 1.0
N B:VAL416 5.0 43.6 1.0

Reference:

S.Kang, W.Tang, H.Li, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Nitric Oxide Synthase Inhibitors That Interact with Both A Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity. J.Med.Chem. V. 57 4382 2014.
ISSN: ISSN 0022-2623
PubMed: 24758147
DOI: 10.1021/JM5004182
Page generated: Tue Aug 5 09:33:36 2025

Last articles

Mn in 3BIE
Mn in 3BI3
Mn in 3AZN
Mn in 3BFR
Mn in 3BDK
Mn in 3BCE
Mn in 3BAM
Mn in 3B6G
Mn in 3B6F
Mn in 3AZL
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy