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Iron in PDB 3ufq: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-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- (((3S,4S)-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- (((3S,4S)-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- (((3S,4S)-4-(((E)-5-(3-Fluorophenyl)Pent-4-En-1-Yl)Oxy)Pyrrolidin-3- Yl)Methyl)-4-Methylpyridin-2-Amine, PDB code: 3ufq 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) 38.00 / 2.06
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.144, 110.969, 164.517, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 23.1

Other elements in 3ufq:

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

Iron binding site 1 out of 2 in 3ufq

Go back to Iron Binding Sites List in 3ufq
Iron binding site 1 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-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- (((3S,4S)-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:34.6
occ:1.00
 FE A:HEM750 0.0 34.6 1.0
NB A:HEM750 2.0 35.5 1.0
ND A:HEM750 2.0 33.7 1.0
NC A:HEM750 2.1 32.5 1.0
NA A:HEM750 2.1 34.0 1.0
SG A:CYS415 2.4 35.3 1.0
C1B A:HEM750 3.0 34.9 1.0
C4A A:HEM750 3.0 33.3 1.0
C4C A:HEM750 3.0 31.8 1.0
C1D A:HEM750 3.0 32.5 1.0
C4B A:HEM750 3.1 37.0 1.0
C4D A:HEM750 3.1 35.1 1.0
C1C A:HEM750 3.1 35.4 1.0
C1A A:HEM750 3.2 34.1 1.0
CHB A:HEM750 3.3 31.8 1.0
CHD A:HEM750 3.4 31.1 1.0
CHC A:HEM750 3.5 36.8 1.0
CB A:CYS415 3.5 31.6 1.0
CHA A:HEM750 3.6 33.6 1.0
C04 A:HW5800 4.1 33.5 1.0
C03 A:HW5800 4.2 31.1 1.0
C2B A:HEM750 4.3 36.4 1.0
C3C A:HEM750 4.3 33.4 1.0
CA A:CYS415 4.3 31.6 1.0
C3A A:HEM750 4.3 32.5 1.0
C2D A:HEM750 4.3 31.7 1.0
C3B A:HEM750 4.3 36.6 1.0
C3D A:HEM750 4.3 33.9 1.0
C2C A:HEM750 4.3 33.4 1.0
C2A A:HEM750 4.3 34.2 1.0
C05 A:HW5800 4.4 36.6 1.0
NE1 A:TRP409 4.4 37.3 1.0
C07 A:HW5800 4.5 30.7 1.0
C02 A:HW5800 4.5 33.8 1.0
C06 A:HW5800 4.7 38.5 1.0
N01 A:HW5800 4.8 38.2 1.0
N A:GLY417 4.9 32.1 1.0
C A:CYS415 5.0 32.0 1.0

Iron binding site 2 out of 2 in 3ufq

Go back to Iron Binding Sites List in 3ufq
Iron binding site 2 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-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- (((3S,4S)-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:30.1
occ:1.00
 FE B:HEM750 0.0 30.1 1.0
NB B:HEM750 2.0 32.0 1.0
NC B:HEM750 2.0 31.4 1.0
NA B:HEM750 2.1 31.3 1.0
ND B:HEM750 2.1 30.9 1.0
SG B:CYS415 2.4 27.7 1.0
C4C B:HEM750 3.1 31.0 1.0
C4B B:HEM750 3.1 35.0 1.0
C1A B:HEM750 3.1 29.9 1.0
C1B B:HEM750 3.1 33.2 1.0
C1C B:HEM750 3.1 32.7 1.0
C1D B:HEM750 3.1 29.9 1.0
C4A B:HEM750 3.1 30.0 1.0
C4D B:HEM750 3.1 31.5 1.0
CHD B:HEM750 3.4 28.9 1.0
CHC B:HEM750 3.4 34.1 1.0
CHB B:HEM750 3.4 32.4 1.0
CHA B:HEM750 3.5 28.3 1.0
CB B:CYS415 3.6 26.0 1.0
C04 B:HW5800 4.0 37.7 1.0
C03 B:HW5800 4.1 34.8 1.0
C2A B:HEM750 4.3 30.6 1.0
C3C B:HEM750 4.3 29.2 1.0
C3B B:HEM750 4.3 34.2 1.0
C05 B:HW5800 4.3 40.1 1.0
C2C B:HEM750 4.3 32.1 1.0
C2B B:HEM750 4.3 33.7 1.0
C3A B:HEM750 4.3 28.5 1.0
CA B:CYS415 4.3 27.9 1.0
C07 B:HW5800 4.3 38.0 1.0
C2D B:HEM750 4.3 29.1 1.0
C3D B:HEM750 4.4 33.0 1.0
C02 B:HW5800 4.5 34.5 1.0
NE1 B:TRP409 4.6 29.8 1.0
C06 B:HW5800 4.7 41.5 1.0
N01 B:HW5800 4.8 35.9 1.0
N B:GLY417 4.8 30.1 1.0
C B:CYS415 5.0 28.4 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 20:51:20 2024

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