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Iron in PDB 4kco: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide, PDB code: 4kco 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) 49.69 / 1.86
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.046, 110.926, 165.018, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 22

Other elements in 4kco:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Bromine (Br) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide (pdb code 4kco). 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 Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide, PDB code: 4kco:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4kco

Go back to Iron Binding Sites List in 4kco
Iron binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe801

b:25.9
occ:1.00
 FE A:HEM801 0.0 25.9 1.0
ND A:HEM801 1.9 27.5 1.0
NA A:HEM801 2.0 27.6 1.0
NB A:HEM801 2.1 27.4 1.0
NC A:HEM801 2.1 26.9 1.0
SG A:CYS415 2.5 26.1 1.0
C1D A:HEM801 3.0 26.6 1.0
C4D A:HEM801 3.0 26.4 1.0
C1A A:HEM801 3.0 27.2 1.0
C4A A:HEM801 3.0 28.1 1.0
C1B A:HEM801 3.0 27.2 1.0
C4B A:HEM801 3.0 28.3 1.0
C4C A:HEM801 3.1 27.9 1.0
C1C A:HEM801 3.1 26.7 1.0
CHB A:HEM801 3.4 27.4 1.0
CHC A:HEM801 3.4 28.4 1.0
CHA A:HEM801 3.4 26.6 1.0
CHD A:HEM801 3.5 25.6 1.0
CB A:CYS415 3.5 25.5 1.0
S01 A:5H4803 4.0 31.8 1.0
C12 A:5H4803 4.1 24.4 1.0
CA A:CYS415 4.2 24.6 1.0
C2A A:HEM801 4.2 28.4 1.0
C2D A:HEM801 4.2 26.4 1.0
C3A A:HEM801 4.2 28.2 1.0
C3D A:HEM801 4.2 26.7 1.0
C2B A:HEM801 4.3 27.8 1.0
C3C A:HEM801 4.3 27.0 1.0
C2C A:HEM801 4.3 26.9 1.0
C3B A:HEM801 4.3 28.1 1.0
NE1 A:TRP409 4.4 25.7 1.0
C13 A:5H4803 4.5 25.3 1.0
C02 A:5H4803 4.7 29.9 1.0
N A:GLY417 4.7 26.1 1.0
C05 A:5H4803 4.8 27.5 1.0
C A:CYS415 4.9 25.5 1.0
C06 A:5H4803 5.0 28.0 1.0

Iron binding site 2 out of 2 in 4kco

Go back to Iron Binding Sites List in 4kco
Iron binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene-2- Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe801

b:24.2
occ:1.00
 FE B:HEM801 0.0 24.2 1.0
ND B:HEM801 1.9 24.7 1.0
NA B:HEM801 2.0 25.6 1.0
NC B:HEM801 2.0 24.2 1.0
NB B:HEM801 2.1 24.5 1.0
SG B:CYS415 2.5 22.9 1.0
C4D B:HEM801 3.0 24.2 1.0
C1D B:HEM801 3.0 23.8 1.0
C4B B:HEM801 3.0 25.4 1.0
C1A B:HEM801 3.0 24.1 1.0
C1C B:HEM801 3.0 23.9 1.0
C4C B:HEM801 3.0 22.7 1.0
C1B B:HEM801 3.1 25.0 1.0
C4A B:HEM801 3.1 24.5 1.0
CHC B:HEM801 3.4 23.9 1.0
CHA B:HEM801 3.4 24.1 1.0
CHD B:HEM801 3.4 23.3 1.0
CB B:CYS415 3.5 20.6 1.0
CHB B:HEM801 3.5 24.5 1.0
S01 B:5H4803 4.0 30.4 1.0
C12 B:5H4803 4.2 25.6 1.0
C2D B:HEM801 4.2 24.0 1.0
C3D B:HEM801 4.2 24.7 1.0
C2A B:HEM801 4.2 25.2 1.0
C3C B:HEM801 4.2 23.0 1.0
C2C B:HEM801 4.2 23.0 1.0
CA B:CYS415 4.3 20.7 1.0
C3A B:HEM801 4.3 24.6 1.0
C2B B:HEM801 4.3 25.8 1.0
C3B B:HEM801 4.3 26.0 1.0
NE1 B:TRP409 4.5 22.8 1.0
C13 B:5H4803 4.6 26.3 1.0
C05 B:5H4803 4.7 26.5 1.0
N B:GLY417 4.8 24.7 1.0
C02 B:5H4803 4.8 27.4 1.0
C06 B:5H4803 4.9 27.4 1.0
C B:CYS415 4.9 22.0 1.0

Reference:

H.Huang, H.Li, S.Yang, G.Chreifi, P.Martasek, L.J.Roman, F.L.Meyskens, T.L.Poulos, R.B.Silverman. Potent and Selective Double-Headed Thiophene-2-Carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase For the Treatment of Melanoma. J.Med.Chem. V. 57 686 2014.
ISSN: ISSN 0022-2623
PubMed: 24447275
DOI: 10.1021/JM401252E
Page generated: Mon Aug 5 05:22:04 2024

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