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Chlorine 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
Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4d36

Go back to Chlorine Binding Sites List in 4d36
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl800

b:0.1
occ:1.00
 CL7' A:HLW800 0.0 0.1 1.0
C3' A:HLW800 1.8 85.1 1.0
C4' A:HLW800 2.8 83.7 1.0
C2' A:HLW800 2.8 84.2 1.0
O A:HOH2111 3.9 59.6 1.0
CZ3 B:TRP76 4.0 51.7 1.0
C5' A:HLW800 4.1 83.5 1.0
C1' A:HLW800 4.1 81.1 1.0
CE3 B:TRP76 4.5 50.2 1.0
C6' A:HLW800 4.6 83.7 1.0
O A:HOH2041 4.7 58.1 1.0
CH2 B:TRP76 4.9 48.6 1.0

Chlorine binding site 2 out of 2 in 4d36

Go back to Chlorine Binding Sites List in 4d36
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl800

b:0.2
occ:1.00
 CL7' B:HLW800 0.0 0.2 1.0
C3' B:HLW800 1.8 85.7 1.0
C4' B:HLW800 2.8 85.8 1.0
C2' B:HLW800 2.8 83.0 1.0
CZ3 A:TRP76 3.5 50.7 1.0
C5' B:HLW800 4.1 85.3 1.0
C1' B:HLW800 4.1 79.1 1.0
CE3 A:TRP76 4.1 43.6 1.0
CH2 A:TRP76 4.4 52.2 1.0
C6' B:HLW800 4.6 82.7 1.0
C3 B:GOL880 5.0 67.7 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: Sun Jul 21 11:44:06 2024

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