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Chlorine in PDB 4v3y: Structure of Rat Neuronal 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 Rat Neuronal 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 Rat Neuronal 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 Rat Neuronal 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: 4v3y 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) 38.485 / 1.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.850, 111.050, 164.110, 90.00, 90.00, 90.00
R / Rfree (%) 19.14 / 24.85

Other elements in 4v3y:

The structure of Structure of Rat Neuronal 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:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Rat Neuronal 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 4v3y). 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 Rat Neuronal 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: 4v3y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4v3y

Go back to Chlorine Binding Sites List in 4v3y
Chlorine binding site 1 out of 2 in the Structure of Rat Neuronal 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 Rat Neuronal 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:77.0
occ:1.00
 CL7' A:HLW800 0.0 77.0 1.0
C3' A:HLW800 1.8 45.1 1.0
C4' A:HLW800 2.7 42.2 1.0
C2' A:HLW800 2.7 53.2 1.0
O A:MET336 3.6 34.0 1.0
CB A:MET336 3.7 29.5 1.0
CZ A:TYR706 3.9 45.6 1.0
C A:MET336 3.9 32.7 1.0
CE2 A:TYR706 4.0 41.2 1.0
C5' A:HLW800 4.0 46.7 1.0
C1' A:HLW800 4.0 55.7 1.0
OH A:TYR706 4.2 45.9 1.0
CE A:MET336 4.2 50.1 1.0
CE1 A:TYR706 4.3 41.5 1.0
CA A:MET336 4.4 24.2 1.0
CD2 A:TYR706 4.4 45.8 1.0
CB A:LEU337 4.4 52.0 1.0
N A:LEU337 4.5 35.8 1.0
C6' A:HLW800 4.5 55.0 1.0
CG A:MET336 4.7 43.5 1.0
SD A:MET336 4.7 37.4 1.0
CD1 A:TYR706 4.7 44.3 1.0
CG A:TYR706 4.8 45.0 1.0
O A:HOH2097 4.8 41.0 1.0
NH1 A:ARG414 4.8 22.8 1.0
CA A:LEU337 5.0 44.8 1.0

Chlorine binding site 2 out of 2 in 4v3y

Go back to Chlorine Binding Sites List in 4v3y
Chlorine binding site 2 out of 2 in the Structure of Rat Neuronal 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 Rat Neuronal 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:67.6
occ:1.00
 CL7' B:HLW800 0.0 67.6 1.0
C3' B:HLW800 1.7 47.7 1.0
C4' B:HLW800 2.7 43.5 1.0
C2' B:HLW800 2.7 42.4 1.0
O B:MET336 3.3 27.9 1.0
CZ B:TYR706 3.6 38.0 1.0
CE2 B:TYR706 3.7 34.3 1.0
C B:MET336 3.7 33.7 1.0
CB B:MET336 3.8 24.4 1.0
OH B:TYR706 3.9 40.9 1.0
CB B:LEU337 3.9 36.0 1.0
C5' B:HLW800 4.0 46.7 1.0
C1' B:HLW800 4.0 52.2 1.0
CE1 B:TYR706 4.1 32.3 1.0
CD2 B:TYR706 4.2 26.5 1.0
CD2 B:LEU337 4.2 49.8 1.0
NH1 B:ARG414 4.3 9.6 1.0
CA B:MET336 4.3 31.9 1.0
N B:LEU337 4.3 31.7 1.0
CE B:MET336 4.3 50.9 1.0
CG B:LEU337 4.5 46.2 1.0
CA B:LEU337 4.5 41.4 1.0
CD1 B:TYR706 4.5 24.9 1.0
C6' B:HLW800 4.5 51.3 1.0
CG B:TYR706 4.5 24.5 1.0
CD1 B:LEU337 4.6 48.8 1.0
SD B:MET336 4.9 34.7 1.0
CG B:MET336 4.9 29.9 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: Fri Jul 26 02:41:13 2024

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