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Zinc 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
Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was 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:

Zinc binding site 1 out of 1 in 3dqs

Go back to Zinc Binding Sites List in 3dqs
Zinc binding site 1 out of 1 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 Zinc with other atoms in the Zn 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:Zn900

b:29.4
occ:1.00
 SG B:CYS96 2.3 31.2 1.0
SG B:CYS101 2.3 29.7 1.0
SG A:CYS101 2.3 30.9 1.0
SG A:CYS96 2.4 31.3 1.0
CB B:CYS101 3.2 31.1 1.0
CB A:CYS101 3.3 32.9 1.0
CB B:CYS96 3.4 34.7 1.0
CB A:CYS96 3.4 34.7 1.0
CA B:CYS101 3.7 31.5 1.0
CA A:CYS101 3.7 33.6 1.0
N A:GLY103 4.1 32.9 1.0
N B:GLY103 4.1 32.0 1.0
N B:LEU102 4.2 31.2 1.0
N A:LEU102 4.2 33.0 1.0
C B:CYS101 4.3 31.4 1.0
C A:CYS101 4.3 33.4 1.0
CA A:GLY103 4.4 32.6 1.0
CA B:GLY103 4.5 32.3 1.0
CA B:CYS96 4.8 35.4 1.0
CA A:CYS96 4.8 35.8 1.0
O A:HOH1101 4.8 42.5 1.0
N A:CYS101 4.9 34.6 1.0
N B:CYS101 5.0 32.8 1.0
O B:HOH1026 5.0 42.7 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: Thu Oct 24 12:18:45 2024

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