Atomistry » Iron » PDB 4cuo-4d36 » 4d36
Atomistry »
  Iron »
    PDB 4cuo-4d36 »
      4d36 »

Iron in PDB 4d36: 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-Chlorophenyl)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-Chlorophenyl)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-Chlorophenyl)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-Chlorophenyl)Propan-1-Amine, PDB code: 4d36 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) 39.161 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.936, 106.366, 156.643, 90.00, 90.00, 90.00
R / Rfree (%) 16.8 / 21.39

Other elements in 4d36:

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-Chlorophenyl)Propan-1-Amine also contains other interesting chemical elements:

Arsenic (As) 2 atoms
Chlorine (Cl) 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-Chlorophenyl)Propan-1-Amine (pdb code 4d36). 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-Chlorophenyl)Propan-1-Amine, PDB code: 4d36:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4d36

Go back to Iron Binding Sites List in 4d36
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-Chlorophenyl)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-Chlorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe500

b:31.1
occ:1.00
 FE A:HEM500 0.0 31.1 1.0
NB A:HEM500 2.0 23.1 1.0
NA A:HEM500 2.0 30.7 1.0
NC A:HEM500 2.0 29.2 1.0
ND A:HEM500 2.1 24.8 1.0
N01 A:HLW800 2.3 34.4 1.0
SG A:CYS186 2.3 31.0 1.0
C1B A:HEM500 3.0 26.7 1.0
C02 A:HLW800 3.0 32.5 1.0
C4B A:HEM500 3.0 29.0 1.0
C1A A:HEM500 3.0 26.6 1.0
C4A A:HEM500 3.1 28.9 1.0
C4C A:HEM500 3.1 26.9 1.0
C1D A:HEM500 3.1 26.7 1.0
C4D A:HEM500 3.1 25.7 1.0
C1C A:HEM500 3.1 25.7 1.0
CB A:CYS186 3.3 31.8 1.0
C05 A:HLW800 3.4 35.6 1.0
CHB A:HEM500 3.4 29.4 1.0
CHA A:HEM500 3.4 25.6 1.0
CHD A:HEM500 3.4 29.4 1.0
CHC A:HEM500 3.4 26.2 1.0
CA A:CYS186 4.1 29.8 1.0
N03 A:HLW800 4.2 38.1 1.0
C2B A:HEM500 4.2 25.5 1.0
C3B A:HEM500 4.3 30.2 1.0
C2A A:HEM500 4.3 31.9 1.0
C3A A:HEM500 4.3 29.6 1.0
C3C A:HEM500 4.3 28.1 1.0
C2C A:HEM500 4.3 28.4 1.0
C2D A:HEM500 4.3 27.2 1.0
C3D A:HEM500 4.3 27.6 1.0
NE1 A:TRP180 4.4 31.0 1.0
C04 A:HLW800 4.5 37.0 1.0
C A:CYS186 4.9 34.3 1.0
N A:GLY188 4.9 30.0 1.0
O A:HOH2145 5.0 43.1 1.0

Iron binding site 2 out of 2 in 4d36

Go back to Iron Binding Sites List in 4d36
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-Chlorophenyl)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-Chlorophenyl)Propan-1-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe500

b:32.8
occ:1.00
 FE B:HEM500 0.0 32.8 1.0
NC B:HEM500 2.0 38.2 1.0
NB B:HEM500 2.0 35.6 1.0
ND B:HEM500 2.1 31.9 1.0
NA B:HEM500 2.1 40.0 1.0
N01 B:HLW800 2.2 29.0 1.0
SG B:CYS186 2.3 32.1 1.0
C4C B:HEM500 3.0 38.8 1.0
C1C B:HEM500 3.0 37.1 1.0
C1D B:HEM500 3.0 36.7 1.0
C4B B:HEM500 3.1 38.8 1.0
C1B B:HEM500 3.1 31.5 1.0
C4D B:HEM500 3.1 34.5 1.0
C02 B:HLW800 3.1 33.0 1.0
C4A B:HEM500 3.1 31.1 1.0
C1A B:HEM500 3.1 35.4 1.0
C05 B:HLW800 3.2 34.3 1.0
CB B:CYS186 3.4 34.0 1.0
CHD B:HEM500 3.4 42.1 1.0
CHC B:HEM500 3.4 35.2 1.0
CHB B:HEM500 3.4 31.2 1.0
CHA B:HEM500 3.5 30.8 1.0
CA B:CYS186 4.2 33.1 1.0
N03 B:HLW800 4.2 37.0 1.0
C3C B:HEM500 4.2 35.9 1.0
C2C B:HEM500 4.3 34.7 1.0
C2B B:HEM500 4.3 35.2 1.0
C3B B:HEM500 4.3 36.7 1.0
C2D B:HEM500 4.3 33.2 1.0
C3D B:HEM500 4.3 33.1 1.0
C3A B:HEM500 4.3 33.1 1.0
C2A B:HEM500 4.3 37.4 1.0
C04 B:HLW800 4.4 38.9 1.0
NE1 B:TRP180 4.4 35.1 1.0
CE1 B:PHE355 4.9 33.9 1.0
N B:GLY188 4.9 36.6 1.0
C B:CYS186 5.0 30.3 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: Tue Aug 5 09:43:40 2025

Last articles

Mg in 4DR7
Mg in 4DR6
Mg in 4DR5
Mg in 4DUX
Mg in 4DUW
Mg in 4DUV
Mg in 4DUO
Mg in 4DUG
Mg in 4DTY
Mg in 4DTW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy