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Chlorine in PDB 3dqt: Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine

Enzymatic activity of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine

All present enzymatic activity of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine, PDB code: 3dqt was solved by J.Igarashi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.78 / 2.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 58.250, 106.490, 156.420, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25.8

Other elements in 3dqt:

The structure of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine 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 Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine (pdb code 3dqt). 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 Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine, PDB code: 3dqt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3dqt

Go back to Chlorine Binding Sites List in 3dqt
Chlorine binding site 1 out of 2 in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl800

b:87.2
occ:1.00
 CL A:JI7800 0.0 87.2 1.0
C22 A:JI7800 1.7 88.0 1.0
C23 A:JI7800 2.7 88.4 1.0
C21 A:JI7800 2.7 88.5 1.0
O A:HOH970 3.9 62.0 1.0
C24 A:JI7800 4.0 86.8 1.0
C26 A:JI7800 4.1 85.6 1.0
CZ3 B:TRP76 4.3 66.2 1.0
C25 A:JI7800 4.6 84.6 1.0
CE3 B:TRP76 4.8 65.8 1.0

Chlorine binding site 2 out of 2 in 3dqt

Go back to Chlorine Binding Sites List in 3dqt
Chlorine binding site 2 out of 2 in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Trans-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Chlorobenzyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl800

b:82.5
occ:1.00
 CL B:JI7800 0.0 82.5 1.0
C22 B:JI7800 1.7 86.6 1.0
C21 B:JI7800 2.7 86.6 1.0
C23 B:JI7800 2.7 86.0 1.0
CZ3 A:TRP76 3.5 42.2 1.0
CE3 A:TRP76 3.9 45.4 1.0
C24 B:JI7800 4.1 87.0 1.0
C26 B:JI7800 4.1 84.0 1.0
C25 B:JI7800 4.6 84.5 1.0
CH2 A:TRP76 4.6 44.2 1.0
C3 B:GOL880 4.7 73.0 1.0

Reference:

J.Igarashi, H.Li, J.Jamal, H.Ji, J.Fang, G.R.Lawton, R.B.Silverman, T.L.Poulos. Crystal Structures of Constitutive Nitric Oxide Synthases in Complex with De Novo Designed Inhibitors. J.Med.Chem. V. 52 2060 2009.
ISSN: ISSN 0022-2623
PubMed: 19296678
DOI: 10.1021/JM900007A
Page generated: Fri Jul 11 04:36:59 2025

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