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

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

All present enzymatic activity of Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-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-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2-Diamine, PDB code: 3dqs 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) 48.45 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.960, 106.840, 156.770, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 22.7

Other elements in 3dqs:

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

Chlorine binding site 1 out of 2 in 3dqs

Go back to Chlorine Binding Sites List in 3dqs
Chlorine binding site 1 out of 2 in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-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-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl800

b:59.6
occ:1.00
 CL A:JI3800 0.0 59.6 1.0
C23 A:JI3800 1.8 56.5 1.0
C24 A:JI3800 2.8 56.0 1.0
C22 A:JI3800 2.8 56.0 1.0
CH2 B:TRP76 3.7 34.8 1.0
CZ3 B:TRP76 3.8 34.8 1.0
CD1 A:LEU107 3.9 44.6 1.0
C21 A:JI3800 4.1 54.4 1.0
C25 A:JI3800 4.1 54.5 1.0
CD2 A:LEU107 4.5 44.0 1.0
CG A:LEU107 4.5 43.8 1.0
C26 A:JI3800 4.6 53.3 1.0
CZ2 B:TRP76 5.0 34.7 1.0
O B:HOH986 5.0 57.3 1.0

Chlorine binding site 2 out of 2 in 3dqs

Go back to Chlorine Binding Sites List in 3dqs
Chlorine binding site 2 out of 2 in the Structure of Endothelial Nos Heme Domain in Complex with A Inhibitor (+-)-N1-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-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-{Cis-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl)Methyl]Pyrrolidin- 3'-Yl}-N2-(4'-Chlorobenzyl)Ethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl800

b:56.0
occ:1.00
 CL B:JI3800 0.0 56.0 1.0
C23 B:JI3800 1.8 53.7 1.0
C22 B:JI3800 2.8 53.3 1.0
C24 B:JI3800 2.8 53.4 1.0
CD1 B:LEU107 3.7 42.4 1.0
CH2 A:TRP76 3.8 33.8 1.0
CZ3 A:TRP76 4.0 33.9 1.0
C21 B:JI3800 4.1 52.1 1.0
C25 B:JI3800 4.1 52.0 1.0
O B:HOH1110 4.2 50.5 1.0
O B:HOH1033 4.5 57.0 1.0
C26 B:JI3800 4.6 51.0 1.0
CG B:LEU107 4.6 42.1 1.0
CD2 B:LEU107 4.8 42.4 1.0
O B:HOH1111 4.9 46.7 1.0
O A:HOH1042 5.0 47.0 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 04:36:37 2025

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