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

Enzymatic activity of Structure of Bovine Endothelial 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 Bovine Endothelial 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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-((Ethyl(3-Fluorophenethyl)Amino)Methyl)Phenyl) Thiophene-2-Carboximidamide, PDB code: 4kcs was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.02 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.725, 106.411, 157.076, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 21.3

Other elements in 4kcs:

The structure of Structure of Bovine Endothelial 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
Arsenic (As) 2 atoms
Zinc (Zn) 1 atom

Iron Binding Sites:

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

Iron binding site 1 out of 2 in 4kcs

Go back to Iron Binding Sites List in 4kcs
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:Fe501

b:35.0
occ:1.00
 FE A:HEM501 0.0 35.0 1.0
NA A:HEM501 2.0 40.0 1.0
ND A:HEM501 2.0 38.4 1.0
NC A:HEM501 2.1 34.8 1.0
NB A:HEM501 2.1 36.8 1.0
SG A:CYS186 2.5 35.1 1.0
C1D A:HEM501 3.0 31.4 1.0
C4A A:HEM501 3.0 38.1 1.0
C1B A:HEM501 3.0 34.7 1.0
C1A A:HEM501 3.0 38.2 1.0
C4D A:HEM501 3.0 30.5 1.0
C4B A:HEM501 3.1 36.4 1.0
C4C A:HEM501 3.1 33.0 1.0
C1C A:HEM501 3.1 36.1 1.0
CHB A:HEM501 3.4 35.1 1.0
CHD A:HEM501 3.4 33.0 1.0
CHC A:HEM501 3.5 35.1 1.0
CB A:CYS186 3.5 31.6 1.0
CHA A:HEM501 3.5 35.8 1.0
S01 A:5H4503 3.9 42.9 1.0
CA A:CYS186 4.1 29.9 1.0
C3A A:HEM501 4.2 38.1 1.0
C2A A:HEM501 4.2 37.0 1.0
C2D A:HEM501 4.3 41.2 1.0
C2B A:HEM501 4.3 37.4 1.0
C12 A:5H4503 4.3 42.0 1.0
C3D A:HEM501 4.3 38.1 1.0
C2C A:HEM501 4.3 33.0 1.0
C3B A:HEM501 4.3 36.5 1.0
C3C A:HEM501 4.3 34.3 1.0
NE1 A:TRP180 4.3 33.5 1.0
C05 A:5H4503 4.5 38.1 1.0
C02 A:5H4503 4.7 35.0 1.0
N A:GLY188 4.7 32.6 1.0
C06 A:5H4503 4.9 39.8 1.0
C A:CYS186 4.9 30.2 1.0
N A:VAL187 4.9 32.2 1.0
C13 A:5H4503 4.9 37.9 1.0
CD1 A:TRP180 4.9 30.6 1.0

Iron binding site 2 out of 2 in 4kcs

Go back to Iron Binding Sites List in 4kcs
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial 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 Bovine Endothelial 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:Fe501

b:35.6
occ:1.00
 FE B:HEM501 0.0 35.6 1.0
ND B:HEM501 1.9 31.7 1.0
NA B:HEM501 2.0 35.6 1.0
NB B:HEM501 2.0 32.5 1.0
NC B:HEM501 2.0 34.7 1.0
SG B:CYS186 2.5 33.2 1.0
C1D B:HEM501 2.9 32.3 1.0
C4D B:HEM501 2.9 33.4 1.0
C4B B:HEM501 3.0 35.1 1.0
C1B B:HEM501 3.0 31.9 1.0
C4A B:HEM501 3.0 29.1 1.0
C4C B:HEM501 3.0 30.5 1.0
C1A B:HEM501 3.0 33.9 1.0
C1C B:HEM501 3.0 35.3 1.0
CB B:CYS186 3.3 32.6 1.0
CHD B:HEM501 3.4 31.8 1.0
CHB B:HEM501 3.4 30.6 1.0
CHC B:HEM501 3.4 35.1 1.0
CHA B:HEM501 3.5 36.1 1.0
S01 B:5H4503 3.9 40.6 1.0
C2D B:HEM501 4.1 32.3 1.0
C3D B:HEM501 4.2 33.4 1.0
CA B:CYS186 4.2 33.7 1.0
C3A B:HEM501 4.2 34.3 1.0
C2B B:HEM501 4.2 35.0 1.0
C3C B:HEM501 4.2 34.5 1.0
C12 B:5H4503 4.2 38.0 1.0
C2A B:HEM501 4.2 32.9 1.0
C3B B:HEM501 4.2 32.2 1.0
C2C B:HEM501 4.2 38.6 1.0
NE1 B:TRP180 4.3 35.5 1.0
C05 B:5H4503 4.6 34.3 1.0
C02 B:5H4503 4.7 30.8 1.0
N B:GLY188 4.8 33.3 1.0
C06 B:5H4503 4.9 31.4 1.0
CD1 B:TRP180 4.9 34.7 1.0
C13 B:5H4503 4.9 38.0 1.0
C B:CYS186 4.9 32.4 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 05:22:29 2024

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