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Iron in PDB 4d35: Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

Enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine

All present enzymatic activity of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4d35 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) 87.78 / 2.18
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.633, 105.896, 156.954, 90.00, 90.00, 90.00
R / Rfree (%) 18.56 / 23.957

Other elements in 4d35:

The structure of Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine 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-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine (pdb code 4d35). 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-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine, PDB code: 4d35:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4d35

Go back to Iron Binding Sites List in 4d35
Iron binding site 1 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:34.2
occ:1.00
 FE A:HEM500 0.0 34.2 1.0
ND A:HEM500 1.8 28.0 1.0
NB A:HEM500 2.0 25.0 1.0
NA A:HEM500 2.0 33.6 1.0
NC A:HEM500 2.1 32.9 1.0
N01 A:4E8800 2.2 43.8 1.0
SG A:CYS186 2.4 35.0 1.0
C4D A:HEM500 2.9 31.5 1.0
C1D A:HEM500 2.9 32.0 1.0
C02 A:4E8800 2.9 37.2 1.0
C4B A:HEM500 2.9 33.4 1.0
C1A A:HEM500 3.0 29.6 1.0
C1B A:HEM500 3.0 29.4 1.0
C1C A:HEM500 3.1 30.9 1.0
C4A A:HEM500 3.1 32.3 1.0
C4C A:HEM500 3.1 34.2 1.0
CB A:CYS186 3.3 34.1 1.0
C05 A:4E8800 3.3 38.8 1.0
CHA A:HEM500 3.3 29.6 1.0
CHC A:HEM500 3.4 30.9 1.0
CHB A:HEM500 3.5 30.8 1.0
CHD A:HEM500 3.5 32.5 1.0
CA A:CYS186 4.1 29.9 1.0
C3D A:HEM500 4.1 29.4 1.0
C2D A:HEM500 4.1 29.9 1.0
N03 A:4E8800 4.1 44.8 1.0
C2A A:HEM500 4.2 32.7 1.0
C2B A:HEM500 4.2 26.6 1.0
C3B A:HEM500 4.2 31.4 1.0
C2C A:HEM500 4.2 32.0 1.0
C3A A:HEM500 4.3 31.6 1.0
C3C A:HEM500 4.3 32.9 1.0
C04 A:4E8800 4.4 37.9 1.0
NE1 A:TRP180 4.5 35.4 1.0
N A:GLY188 4.8 33.3 1.0
C A:CYS186 4.9 32.6 1.0
CE1 A:PHE355 4.9 31.4 1.0
N A:VAL187 5.0 31.5 1.0
O A:HOH2084 5.0 53.3 1.0

Iron binding site 2 out of 2 in 4d35

Go back to Iron Binding Sites List in 4d35
Iron binding site 2 out of 2 in the Structure of Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-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 Bovine Endothelial Nitric Oxide Synthase Heme Domain in Complex with N-2-(2-(1H-Imidazol-1-Yl)Pyrimidin- 4-Yl)Ethyl-3-(3-Fluorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:36.4
occ:1.00
 FE B:HEM500 0.0 36.4 1.0
ND B:HEM500 1.9 39.6 1.0
N01 B:4E8800 1.9 27.2 1.0
NA B:HEM500 2.0 37.1 1.0
NB B:HEM500 2.1 35.0 1.0
NC B:HEM500 2.1 33.6 1.0
SG B:CYS186 2.3 36.9 1.0
C1D B:HEM500 2.9 40.9 1.0
C05 B:4E8800 2.9 33.1 1.0
C02 B:4E8800 3.0 35.1 1.0
C4D B:HEM500 3.0 44.4 1.0
C1A B:HEM500 3.0 41.2 1.0
C4C B:HEM500 3.0 37.9 1.0
C4A B:HEM500 3.1 39.4 1.0
C1B B:HEM500 3.1 40.6 1.0
C4B B:HEM500 3.1 41.2 1.0
C1C B:HEM500 3.1 37.6 1.0
CHD B:HEM500 3.3 35.1 1.0
CHB B:HEM500 3.5 35.6 1.0
CHA B:HEM500 3.5 37.1 1.0
CB B:CYS186 3.5 42.5 1.0
CHC B:HEM500 3.5 35.0 1.0
N03 B:4E8800 4.0 33.9 1.0
C04 B:4E8800 4.1 33.0 1.0
CA B:CYS186 4.2 39.0 1.0
C2D B:HEM500 4.2 40.3 1.0
C2A B:HEM500 4.2 47.2 1.0
C3A B:HEM500 4.2 42.2 1.0
C3D B:HEM500 4.2 42.2 1.0
C3C B:HEM500 4.3 42.3 1.0
C2C B:HEM500 4.3 39.4 1.0
C2B B:HEM500 4.3 42.1 1.0
C3B B:HEM500 4.4 40.5 1.0
NE1 B:TRP180 4.4 37.8 1.0
N B:GLY188 4.8 35.3 1.0
C B:CYS186 4.9 37.8 1.0
N B:VAL187 5.0 37.2 1.0

Reference:

P.Mukherjee, H.Li, I.F.Sevrioukova, G.Chreifi, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Novel 2,4-Disubstituted Pyrimidines As Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. 2014.
ISSN: ESSN 1520-4804
PubMed: 25489882
DOI: 10.1021/JM501719E
Page generated: Mon Aug 5 01:03:58 2024

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