Atomistry » Iron » PDB 3u44-3uhe » 3ufr
Atomistry »
  Iron »
    PDB 3u44-3uhe »
      3ufr »

Iron in PDB 3ufr: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufr 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) 46.10 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.871, 111.341, 164.521, 90.00, 90.00, 90.00
R / Rfree (%) 19.9 / 24.9

Other elements in 3ufr:

The structure of Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine (pdb code 3ufr). 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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufr:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 3ufr

Go back to Iron Binding Sites List in 3ufr
Iron binding site 1 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:36.4
occ:1.00
 FE A:HEM750 0.0 36.4 1.0
ND A:HEM750 2.0 34.0 1.0
NC A:HEM750 2.1 34.2 1.0
NB A:HEM750 2.1 36.4 1.0
NA A:HEM750 2.1 33.2 1.0
SG A:CYS415 2.4 36.8 1.0
C1D A:HEM750 3.0 33.9 1.0
C4C A:HEM750 3.0 34.1 1.0
C4D A:HEM750 3.0 36.2 1.0
C1B A:HEM750 3.1 38.7 1.0
C4A A:HEM750 3.1 35.4 1.0
C1C A:HEM750 3.1 35.7 1.0
C4B A:HEM750 3.1 38.7 1.0
C1A A:HEM750 3.2 38.2 1.0
CHD A:HEM750 3.3 37.1 1.0
CHB A:HEM750 3.4 37.1 1.0
CB A:CYS415 3.5 33.8 1.0
CHC A:HEM750 3.5 38.5 1.0
CHA A:HEM750 3.5 34.2 1.0
C04 A:H5W800 3.9 45.2 1.0
C05 A:H5W800 4.0 47.5 1.0
C03 A:H5W800 4.2 42.8 1.0
C3D A:HEM750 4.2 34.6 1.0
C06 A:H5W800 4.2 49.9 1.0
C2D A:HEM750 4.3 33.0 1.0
CA A:CYS415 4.3 32.9 1.0
C3C A:HEM750 4.3 34.1 1.0
C3A A:HEM750 4.3 37.3 1.0
C2B A:HEM750 4.3 40.4 1.0
C2C A:HEM750 4.3 37.3 1.0
C3B A:HEM750 4.3 40.7 1.0
C2A A:HEM750 4.4 40.0 1.0
C02 A:H5W800 4.4 43.4 1.0
C07 A:H5W800 4.5 44.7 1.0
N01 A:H5W800 4.5 47.0 1.0
NE1 A:TRP409 4.5 38.9 1.0
C A:CYS415 5.0 34.2 1.0
C08 A:H5W800 5.0 56.2 1.0

Iron binding site 2 out of 2 in 3ufr

Go back to Iron Binding Sites List in 3ufr
Iron binding site 2 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-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 Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:33.4
occ:1.00
 FE B:HEM750 0.0 33.4 1.0
NB B:HEM750 2.0 33.7 1.0
NC B:HEM750 2.1 37.3 1.0
NA B:HEM750 2.1 36.9 1.0
ND B:HEM750 2.1 30.6 1.0
SG B:CYS415 2.4 31.3 1.0
C4B B:HEM750 3.0 36.5 1.0
C1A B:HEM750 3.0 36.0 1.0
C1B B:HEM750 3.1 34.9 1.0
C1C B:HEM750 3.1 37.3 1.0
C4C B:HEM750 3.1 35.5 1.0
C4D B:HEM750 3.1 35.8 1.0
C4A B:HEM750 3.1 34.1 1.0
C1D B:HEM750 3.1 29.9 1.0
CHC B:HEM750 3.4 35.0 1.0
CHA B:HEM750 3.4 33.9 1.0
CHB B:HEM750 3.5 35.8 1.0
CHD B:HEM750 3.5 28.6 1.0
CB B:CYS415 3.5 25.6 1.0
C23 B:H5W800 3.9 65.0 0.3
C24 B:H5W800 3.9 64.6 0.3
C05 B:H5W800 3.9 47.6 0.7
C04 B:H5W800 3.9 47.4 0.7
C06 B:H5W800 4.2 50.4 0.7
C03 B:H5W800 4.2 45.5 0.7
C22 B:H5W800 4.2 65.0 0.3
F23 B:H5W800 4.2 66.8 0.3
C3B B:HEM750 4.2 35.1 1.0
C2A B:HEM750 4.2 38.7 1.0
C3C B:HEM750 4.3 35.1 1.0
C2C B:HEM750 4.3 37.4 1.0
C2B B:HEM750 4.3 33.5 1.0
C25 B:H5W800 4.3 64.2 0.3
C3A B:HEM750 4.3 37.9 1.0
CA B:CYS415 4.3 28.0 1.0
C3D B:HEM750 4.3 33.6 1.0
N01 B:H5W800 4.4 44.5 0.7
C02 B:H5W800 4.4 44.7 0.7
C2D B:HEM750 4.4 31.0 1.0
C07 B:H5W800 4.5 48.7 0.7
C21 B:H5W800 4.5 64.2 0.3
C26 B:H5W800 4.6 63.9 0.3
NE1 B:TRP409 4.6 32.8 1.0
N B:GLY417 4.9 36.8 1.0
C08 B:H5W800 4.9 53.0 0.7
C B:CYS415 5.0 29.5 1.0

Reference:

H.Huang, H.Ji, H.Li, Q.Jing, K.J.Labby, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Selective Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. Binding Mode Insights From Molecular Dynamics Simulations. J.Am.Chem.Soc. V. 134 11559 2012.
ISSN: ISSN 0002-7863
PubMed: 22731813
DOI: 10.1021/JA302269R
Page generated: Sun Aug 4 20:52:12 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy