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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

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