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Iron in PDB 4d7o: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine, PDB code: 4d7o 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) 92.07 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.770, 110.600, 165.162, 90.00, 90.00, 90.00
R / Rfree (%) 17.942 / 20.921

Other elements in 4d7o:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine (pdb code 4d7o). 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine, PDB code: 4d7o:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4d7o

Go back to Iron Binding Sites List in 4d7o
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:23.1
occ:1.00
 FE A:HEM750 0.0 23.1 1.0
ND A:HEM750 1.9 24.9 1.0
NA A:HEM750 2.0 23.3 1.0
NB A:HEM750 2.1 24.4 1.0
NC A:HEM750 2.1 23.2 1.0
SG A:CYS415 2.5 23.5 1.0
C1D A:HEM750 2.9 23.7 1.0
C4D A:HEM750 3.0 24.1 1.0
C1A A:HEM750 3.0 23.2 1.0
C4A A:HEM750 3.0 23.7 1.0
C4B A:HEM750 3.1 23.9 1.0
C1B A:HEM750 3.1 24.3 1.0
C4C A:HEM750 3.1 23.3 1.0
C1C A:HEM750 3.1 23.0 1.0
CHA A:HEM750 3.4 23.3 1.0
CHD A:HEM750 3.4 24.0 1.0
CHB A:HEM750 3.4 23.7 1.0
CHC A:HEM750 3.5 24.0 1.0
CB A:CYS415 3.5 21.9 1.0
C04 A:0GD800 4.0 24.2 1.0
C03 A:0GD800 4.1 23.8 1.0
C2D A:HEM750 4.2 25.5 1.0
C2A A:HEM750 4.2 22.6 1.0
C05 A:0GD800 4.2 24.5 1.0
C3A A:HEM750 4.2 22.6 1.0
CA A:CYS415 4.2 21.6 1.0
C3D A:HEM750 4.2 25.4 1.0
C2B A:HEM750 4.3 25.1 1.0
C3C A:HEM750 4.3 22.6 1.0
C2C A:HEM750 4.3 23.3 1.0
C08 A:0GD800 4.3 24.1 1.0
C3B A:HEM750 4.3 24.7 1.0
NE1 A:TRP409 4.5 22.3 1.0
C02 A:0GD800 4.5 24.5 1.0
C06 A:0GD800 4.6 25.5 1.0
N01 A:0GD800 4.7 26.2 1.0
N A:GLY417 4.9 21.9 1.0
C A:CYS415 4.9 21.5 1.0

Iron binding site 2 out of 2 in 4d7o

Go back to Iron Binding Sites List in 4d7o
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6-(4-(((3-Fluorophenethyl)Amino)Methyl) Phenyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:21.7
occ:1.00
 FE B:HEM750 0.0 21.7 1.0
ND B:HEM750 1.9 20.8 1.0
NA B:HEM750 2.0 21.0 1.0
NC B:HEM750 2.1 22.1 1.0
NB B:HEM750 2.1 21.6 1.0
SG B:CYS415 2.5 21.4 1.0
C4D B:HEM750 2.9 21.0 1.0
C1D B:HEM750 3.0 21.0 1.0
C1A B:HEM750 3.0 21.4 1.0
C4A B:HEM750 3.0 22.0 1.0
C4B B:HEM750 3.1 22.9 1.0
C4C B:HEM750 3.1 20.9 1.0
C1B B:HEM750 3.1 22.3 1.0
C1C B:HEM750 3.1 21.8 1.0
CHA B:HEM750 3.4 20.4 1.0
CHD B:HEM750 3.4 21.7 1.0
CHC B:HEM750 3.5 22.0 1.0
CHB B:HEM750 3.5 22.2 1.0
CB B:CYS415 3.5 19.4 1.0
C04 B:0GD800 3.9 22.2 1.0
C03 B:0GD800 4.1 22.5 1.0
C05 B:0GD800 4.2 22.0 1.0
C2A B:HEM750 4.2 21.0 1.0
C3A B:HEM750 4.2 20.8 1.0
C2D B:HEM750 4.2 21.1 1.0
C3D B:HEM750 4.2 21.1 1.0
CA B:CYS415 4.2 19.4 1.0
C3C B:HEM750 4.3 21.1 1.0
C08 B:0GD800 4.3 21.4 1.0
C2C B:HEM750 4.3 21.0 1.0
C2B B:HEM750 4.3 22.7 1.0
C3B B:HEM750 4.3 23.8 1.0
NE1 B:TRP409 4.5 19.7 1.0
C02 B:0GD800 4.5 23.0 1.0
C06 B:0GD800 4.5 23.6 1.0
N01 B:0GD800 4.7 23.3 1.0
N B:GLY417 4.8 21.1 1.0
C B:CYS415 4.9 20.2 1.0

Reference:

J.K.Holden, S.Kang, F.C.Beasley, M.A.Cinelli, H.Li, S.G.Roy, D.Dejam, A.L.Edinger, V.Nizet, R.B.Silverman, T.L.Poulos. Nitric Oxide Synthase As A Target For Methicillin-Resistant Staphylococcus Aureus Chem.Biol. V. 22 785 2015.
ISSN: ISSN 1074-5521
PubMed: 26091171
DOI: 10.1016/J.CHEMBIOL.2015.05.013
Page generated: Mon Aug 5 01:11:57 2024

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