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Iron in PDB 3ufp: Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-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- (((3R,4R)-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- (((3R,4R)-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- (((3R,4R)-4-((5-(3-Fluorophenyl)Pentyl)Oxy)Pyrrolidin-3-Yl)Methyl)-4- Methylpyridin-2-Amine, PDB code: 3ufp 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) 38.99 / 2.10
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.040, 110.900, 164.480, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 26.2

Other elements in 3ufp:

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

Iron binding site 1 out of 2 in 3ufp

Go back to Iron Binding Sites List in 3ufp
Iron binding site 1 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-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- (((3R,4R)-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:28.4
occ:1.00
 FE A:HEM750 0.0 28.4 1.0
NB A:HEM750 2.0 30.7 1.0
ND A:HEM750 2.0 27.9 1.0
NA A:HEM750 2.1 29.1 1.0
NC A:HEM750 2.1 29.5 1.0
SG A:CYS415 2.3 30.9 1.0
C1B A:HEM750 3.0 32.6 1.0
C1D A:HEM750 3.0 28.0 1.0
C4D A:HEM750 3.0 28.1 1.0
C4A A:HEM750 3.0 28.0 1.0
C4B A:HEM750 3.1 31.4 1.0
C4C A:HEM750 3.1 27.6 1.0
C1A A:HEM750 3.1 28.5 1.0
C1C A:HEM750 3.1 29.0 1.0
CHB A:HEM750 3.3 30.0 1.0
CHD A:HEM750 3.4 28.2 1.0
CB A:CYS415 3.4 26.5 1.0
CHC A:HEM750 3.5 31.5 1.0
CHA A:HEM750 3.5 28.1 1.0
C04 A:H4W800 4.0 31.3 1.0
C05 A:H4W800 4.1 34.3 1.0
CA A:CYS415 4.1 26.8 1.0
C2B A:HEM750 4.2 33.4 1.0
C03 A:H4W800 4.2 26.5 1.0
C3D A:HEM750 4.2 28.2 1.0
C3B A:HEM750 4.2 32.6 1.0
C2D A:HEM750 4.3 25.8 1.0
C3C A:HEM750 4.3 28.3 1.0
C3A A:HEM750 4.3 26.9 1.0
C06 A:H4W800 4.3 38.7 1.0
C2A A:HEM750 4.3 29.4 1.0
C2C A:HEM750 4.3 30.5 1.0
C02 A:H4W800 4.4 30.1 1.0
N01 A:H4W800 4.5 33.6 1.0
C07 A:H4W800 4.5 29.2 1.0
NE1 A:TRP409 4.5 28.1 1.0
C A:CYS415 4.9 27.4 1.0
N A:VAL416 4.9 26.6 1.0
N A:GLY417 4.9 27.2 1.0

Iron binding site 2 out of 2 in 3ufp

Go back to Iron Binding Sites List in 3ufp
Iron binding site 2 out of 2 in the Structure of Rat Nitric Oxide Synthase Heme Domain in Complex with 6- (((3R,4R)-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- (((3R,4R)-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:22.9
occ:1.00
 FE B:HEM750 0.0 22.9 1.0
NB B:HEM750 2.0 19.7 1.0
NA B:HEM750 2.0 22.7 1.0
ND B:HEM750 2.0 20.5 1.0
NC B:HEM750 2.1 25.2 1.0
SG B:CYS415 2.3 21.1 1.0
C1A B:HEM750 3.0 23.5 1.0
C4B B:HEM750 3.0 24.4 1.0
C4A B:HEM750 3.0 22.8 1.0
C4D B:HEM750 3.0 25.0 1.0
C1B B:HEM750 3.0 21.6 1.0
C1C B:HEM750 3.1 25.9 1.0
C1D B:HEM750 3.1 21.2 1.0
C4C B:HEM750 3.1 24.9 1.0
CHC B:HEM750 3.4 26.6 1.0
CHA B:HEM750 3.4 22.9 1.0
CHB B:HEM750 3.4 22.9 1.0
CHD B:HEM750 3.4 23.1 1.0
CB B:CYS415 3.5 20.0 1.0
C05 B:H4W800 4.1 33.4 1.0
C04 B:H4W800 4.1 32.0 1.0
C2A B:HEM750 4.2 23.8 1.0
C3A B:HEM750 4.2 20.7 1.0
C3B B:HEM750 4.2 24.4 1.0
C06 B:H4W800 4.2 36.3 1.0
C2B B:HEM750 4.3 23.5 1.0
CA B:CYS415 4.3 21.4 1.0
C03 B:H4W800 4.3 31.9 1.0
C3D B:HEM750 4.3 26.0 1.0
C3C B:HEM750 4.3 24.9 1.0
C2C B:HEM750 4.3 26.3 1.0
C2D B:HEM750 4.3 23.1 1.0
N01 B:H4W800 4.4 33.0 1.0
C02 B:H4W800 4.4 29.9 1.0
NE1 B:TRP409 4.5 21.4 1.0
C07 B:H4W800 4.6 32.8 1.0
N B:GLY417 4.8 25.6 1.0
C08 B:H4W800 4.9 41.5 1.0
C B:CYS415 5.0 22.8 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 20:50:47 2024

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