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

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)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-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kcq 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) 48.33 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.745, 106.409, 156.680, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 22.4

Other elements in 4kcq:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide also contains other interesting chemical elements:

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-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide (pdb code 4kcq). 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-(4-(2-(Ethyl(3-(Thiophene-2-Carboximidamido)Benzyl) Amino)Ethyl)Phenyl)Thiophene-2-Carboximidamide, PDB code: 4kcq:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4kcq

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

b:30.9
occ:1.00
 FE A:HEM501 0.0 30.9 1.0
ND A:HEM501 2.0 30.6 1.0
NA A:HEM501 2.0 32.6 1.0
NC A:HEM501 2.0 31.1 1.0
NB A:HEM501 2.1 29.5 1.0
SG A:CYS186 2.4 32.8 1.0
C4D A:HEM501 3.0 28.8 1.0
C1D A:HEM501 3.0 30.3 1.0
C1A A:HEM501 3.0 33.3 1.0
C4A A:HEM501 3.0 34.0 1.0
C4C A:HEM501 3.0 31.7 1.0
C1B A:HEM501 3.0 30.0 1.0
C4B A:HEM501 3.1 30.0 1.0
C1C A:HEM501 3.1 31.7 1.0
CHD A:HEM501 3.4 31.2 1.0
CHB A:HEM501 3.4 31.0 1.0
CHA A:HEM501 3.4 31.0 1.0
CHC A:HEM501 3.5 31.8 1.0
CB A:CYS186 3.5 27.4 1.0
S21 A:1QF506 3.8 43.8 1.0
CA A:CYS186 4.2 27.4 1.0
C2A A:HEM501 4.2 32.8 1.0
C3A A:HEM501 4.2 32.5 1.0
C3C A:HEM501 4.3 31.1 1.0
C2C A:HEM501 4.3 31.7 1.0
C2D A:HEM501 4.3 32.2 1.0
C3D A:HEM501 4.3 31.2 1.0
C2B A:HEM501 4.3 31.0 1.0
C3B A:HEM501 4.3 31.2 1.0
NE1 A:TRP180 4.4 30.7 1.0
C22 A:1QF506 4.5 34.0 1.0
C25 A:1QF506 4.6 39.4 1.0
C36 A:1QF506 4.6 47.1 1.0
N A:GLY188 4.8 30.3 1.0
C26 A:1QF506 4.8 42.0 1.0
C A:CYS186 4.9 27.3 1.0
N A:VAL187 4.9 30.5 1.0
CD1 A:TRP180 5.0 29.3 1.0
N26 A:1QF506 5.0 33.8 1.0

Iron binding site 2 out of 2 in 4kcq

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

b:33.9
occ:1.00
 FE B:HEM501 0.0 33.9 1.0
ND B:HEM501 1.9 30.7 1.0
NA B:HEM501 2.0 31.3 1.0
NC B:HEM501 2.1 34.3 1.0
NB B:HEM501 2.1 31.1 1.0
SG B:CYS186 2.5 30.8 1.0
C1D B:HEM501 2.9 29.8 1.0
C4D B:HEM501 3.0 30.3 1.0
C1A B:HEM501 3.0 30.7 1.0
C4A B:HEM501 3.0 29.1 1.0
C4C B:HEM501 3.0 31.4 1.0
C4B B:HEM501 3.1 31.4 1.0
C1B B:HEM501 3.1 29.4 1.0
C1C B:HEM501 3.1 34.7 1.0
CB B:CYS186 3.3 30.3 1.0
CHD B:HEM501 3.4 32.0 1.0
CHB B:HEM501 3.4 29.0 1.0
CHA B:HEM501 3.5 31.4 1.0
CHC B:HEM501 3.5 32.8 1.0
S21 B:1QF503 3.9 43.2 1.0
C3A B:HEM501 4.2 31.1 1.0
C2A B:HEM501 4.2 32.5 1.0
C2D B:HEM501 4.2 32.7 1.0
C3D B:HEM501 4.2 30.7 1.0
C3C B:HEM501 4.2 33.5 1.0
CA B:CYS186 4.2 31.0 1.0
C2C B:HEM501 4.3 34.4 1.0
C2B B:HEM501 4.3 31.5 1.0
NE1 B:TRP180 4.3 34.2 1.0
C3B B:HEM501 4.3 29.2 1.0
C22 B:1QF503 4.6 37.8 1.0
C25 B:1QF503 4.6 41.1 1.0
C36 B:1QF503 4.6 44.0 1.0
N B:GLY188 4.8 28.5 1.0
C26 B:1QF503 4.8 36.7 1.0
CD1 B:TRP180 4.9 33.2 1.0
C B:CYS186 4.9 28.5 1.0
N26 B:1QF503 5.0 33.5 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: Mon Aug 5 05:22:13 2024

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