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Iron in PDB 3ufo: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3S,4S)-4-((5-(3-Fluorophenyl)Pentyl)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-((5-(3-Fluorophenyl)Pentyl)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-((5-(3-Fluorophenyl)Pentyl)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-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine, PDB code: 3ufo 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) 38.69 / 2.17
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.187, 111.578, 165.011, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / 25.4

Other elements in 3ufo:

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

Iron binding site 1 out of 2 in 3ufo

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

b:39.1
occ:1.00
 FE A:HEM750 0.0 39.1 1.0
NC A:HEM750 2.0 39.8 1.0
ND A:HEM750 2.1 40.9 1.0
NB A:HEM750 2.1 40.0 1.0
NA A:HEM750 2.1 38.7 1.0
SG A:CYS415 2.3 41.1 1.0
C4C A:HEM750 3.0 38.5 1.0
C1B A:HEM750 3.1 41.9 1.0
C1C A:HEM750 3.1 39.7 1.0
C4A A:HEM750 3.1 39.3 1.0
C4D A:HEM750 3.1 42.6 1.0
C1D A:HEM750 3.1 41.4 1.0
C4B A:HEM750 3.1 41.5 1.0
C1A A:HEM750 3.1 41.4 1.0
CHD A:HEM750 3.4 42.7 1.0
CHB A:HEM750 3.4 38.9 1.0
CHA A:HEM750 3.5 41.1 1.0
CHC A:HEM750 3.5 42.8 1.0
CB A:CYS415 3.6 37.4 1.0
C04 A:HW4800 3.9 16.8 1.0
C03 A:HW4800 4.1 12.7 1.0
C05 A:HW4800 4.1 16.3 1.0
C3C A:HEM750 4.2 37.4 1.0
C2C A:HEM750 4.3 41.8 1.0
C07 A:HW4800 4.3 16.5 1.0
C3D A:HEM750 4.3 43.3 1.0
CA A:CYS415 4.3 37.3 1.0
C2B A:HEM750 4.3 42.9 1.0
C3A A:HEM750 4.3 38.8 1.0
C2D A:HEM750 4.3 43.9 1.0
C3B A:HEM750 4.3 43.3 1.0
C2A A:HEM750 4.3 40.5 1.0
C02 A:HW4800 4.4 13.8 1.0
NE1 A:TRP409 4.5 41.2 1.0
C06 A:HW4800 4.5 18.2 1.0
N01 A:HW4800 4.7 13.9 1.0
N A:GLY417 4.9 36.0 1.0

Iron binding site 2 out of 2 in 3ufo

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

b:37.1
occ:1.00
 FE B:HEM750 0.0 37.1 1.0
NB B:HEM750 2.0 39.2 1.0
NA B:HEM750 2.0 39.1 1.0
NC B:HEM750 2.1 37.8 1.0
ND B:HEM750 2.1 34.4 1.0
SG B:CYS415 2.4 35.2 1.0
C1B B:HEM750 3.0 40.2 1.0
C4B B:HEM750 3.0 40.7 1.0
C1A B:HEM750 3.0 41.5 1.0
C4C B:HEM750 3.0 38.1 1.0
C4A B:HEM750 3.1 37.3 1.0
C1C B:HEM750 3.1 39.3 1.0
C1D B:HEM750 3.1 37.5 1.0
C4D B:HEM750 3.1 38.6 1.0
CHB B:HEM750 3.4 40.1 1.0
CHD B:HEM750 3.4 37.2 1.0
CHC B:HEM750 3.4 41.6 1.0
CHA B:HEM750 3.5 39.6 1.0
CB B:CYS415 3.5 32.8 1.0
C04 B:HW4800 3.9 42.4 1.0
C05 B:HW4800 4.1 42.0 1.0
C03 B:HW4800 4.1 36.7 1.0
C3B B:HEM750 4.2 41.6 1.0
C2B B:HEM750 4.2 42.1 1.0
C2A B:HEM750 4.3 38.6 1.0
C3A B:HEM750 4.3 39.2 1.0
C3C B:HEM750 4.3 37.5 1.0
C2C B:HEM750 4.3 37.8 1.0
CA B:CYS415 4.3 33.8 1.0
C07 B:HW4800 4.4 45.6 1.0
C2D B:HEM750 4.4 37.0 1.0
C02 B:HW4800 4.4 36.2 1.0
C3D B:HEM750 4.4 38.6 1.0
C06 B:HW4800 4.4 43.6 1.0
NE1 B:TRP409 4.5 33.9 1.0
N01 B:HW4800 4.6 39.5 1.0
N B:GLY417 4.8 37.6 1.0
C B:CYS415 5.0 34.7 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 20:50:15 2024

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