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Iron in PDB 4kcr: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-(((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-(((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-(((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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene- 2-Carboximidamide, PDB code: 4kcr 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) 46.45 / 2.09
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.641, 106.232, 156.492, 90.00, 90.00, 90.00
R / Rfree (%) 16.4 / 20.5

Other elements in 4kcr:

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

Iron binding site 1 out of 2 in 4kcr

Go back to Iron Binding Sites List in 4kcr
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-(((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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene- 2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe501

b:29.2
occ:1.00
FE A:HEM501 0.0 29.2 1.0
ND A:HEM501 1.9 28.9 1.0
NA A:HEM501 2.0 30.9 1.0
NC A:HEM501 2.1 27.8 1.0
NB A:HEM501 2.1 29.2 1.0
SG A:CYS186 2.5 31.2 1.0
C1D A:HEM501 2.9 29.7 1.0
C4D A:HEM501 3.0 28.9 1.0
C4A A:HEM501 3.0 29.4 1.0
C1A A:HEM501 3.0 29.7 1.0
C4C A:HEM501 3.0 28.7 1.0
C1B A:HEM501 3.1 28.9 1.0
C4B A:HEM501 3.1 28.7 1.0
C1C A:HEM501 3.1 27.9 1.0
CHD A:HEM501 3.4 30.1 1.0
CHA A:HEM501 3.4 28.9 1.0
CHB A:HEM501 3.4 29.5 1.0
CB A:CYS186 3.5 28.3 1.0
CHC A:HEM501 3.5 27.8 1.0
S01 A:5H3503 3.9 34.3 1.0
C12 A:5H3503 4.1 28.3 1.0
CA A:CYS186 4.2 28.0 1.0
C3A A:HEM501 4.2 30.7 1.0
C2D A:HEM501 4.2 29.9 1.0
C3D A:HEM501 4.2 28.2 1.0
C2A A:HEM501 4.2 30.3 1.0
C3C A:HEM501 4.3 28.1 1.0
C2C A:HEM501 4.3 28.2 1.0
C2B A:HEM501 4.3 28.4 1.0
NE1 A:TRP180 4.3 28.1 1.0
C3B A:HEM501 4.3 28.2 1.0
C05 A:5H3503 4.6 28.6 1.0
C02 A:5H3503 4.7 26.7 1.0
N A:GLY188 4.7 29.2 1.0
C13 A:5H3503 4.7 28.1 1.0
C06 A:5H3503 4.8 28.5 1.0
C A:CYS186 4.9 28.5 1.0
CD1 A:TRP180 4.9 29.6 1.0

Iron binding site 2 out of 2 in 4kcr

Go back to Iron Binding Sites List in 4kcr
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(3-(((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-(((3-Fluorophenethyl)Amino)Methyl)Phenyl)Thiophene- 2-Carboximidamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe501

b:30.3
occ:1.00
FE B:HEM501 0.0 30.3 1.0
ND B:HEM501 1.9 29.9 1.0
NA B:HEM501 2.0 30.4 1.0
NB B:HEM501 2.1 29.0 1.0
NC B:HEM501 2.1 32.5 1.0
SG B:CYS186 2.5 31.0 1.0
C1D B:HEM501 2.9 30.9 1.0
C4D B:HEM501 3.0 30.9 1.0
C1A B:HEM501 3.0 30.4 1.0
C4A B:HEM501 3.0 28.2 1.0
C1B B:HEM501 3.0 29.4 1.0
C4B B:HEM501 3.0 32.3 1.0
C4C B:HEM501 3.1 30.2 1.0
C1C B:HEM501 3.1 32.3 1.0
CHD B:HEM501 3.4 29.9 1.0
CHA B:HEM501 3.4 29.2 1.0
CHB B:HEM501 3.4 29.2 1.0
CHC B:HEM501 3.5 32.6 1.0
CB B:CYS186 3.5 27.9 1.0
S01 B:5H3503 3.9 32.9 1.0
C12 B:5H3503 4.1 28.7 1.0
C2D B:HEM501 4.2 31.4 1.0
C3D B:HEM501 4.2 31.2 1.0
C3A B:HEM501 4.2 29.5 1.0
C2A B:HEM501 4.2 29.9 1.0
CA B:CYS186 4.2 29.6 1.0
C3C B:HEM501 4.3 32.7 1.0
C2B B:HEM501 4.3 30.3 1.0
C2C B:HEM501 4.3 33.1 1.0
C3B B:HEM501 4.3 29.8 1.0
NE1 B:TRP180 4.3 29.5 1.0
C05 B:5H3503 4.6 30.3 1.0
C02 B:5H3503 4.7 28.1 1.0
C13 B:5H3503 4.8 28.5 1.0
N B:GLY188 4.8 28.1 1.0
C06 B:5H3503 4.8 28.4 1.0
CD1 B:TRP180 4.9 28.3 1.0
C B:CYS186 4.9 26.5 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: Sun Dec 13 15:39:31 2020

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