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Chlorine in PDB 3b3o: Structure of Neuronal 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 Neuronal 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 Neuronal 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 Neuronal 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: 3b3o 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) 49.77 / 2.05
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.210, 111.530, 164.840, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 25.3

Other elements in 3b3o:

The structure of Structure of Neuronal 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:

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

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Neuronal 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 3b3o). 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 Neuronal 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: 3b3o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3b3o

Go back to Chlorine Binding Sites List in 3b3o
Chlorine binding site 1 out of 2 in the Structure of Neuronal 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 Neuronal 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:71.7
occ:1.00
 CL A:JI3800 0.0 71.7 1.0
C23 A:JI3800 1.8 67.2 1.0
C24 A:JI3800 2.8 65.1 1.0
C22 A:JI3800 2.8 65.8 1.0
CZ3 B:TRP306 3.5 43.4 1.0
CH2 B:TRP306 3.8 43.7 1.0
C25 A:JI3800 4.1 62.4 1.0
C21 A:JI3800 4.1 62.4 1.0
CD1 A:LEU337 4.3 51.9 1.0
C26 A:JI3800 4.7 60.4 1.0
CE3 B:TRP306 4.7 42.9 1.0

Chlorine binding site 2 out of 2 in 3b3o

Go back to Chlorine Binding Sites List in 3b3o
Chlorine binding site 2 out of 2 in the Structure of Neuronal 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 Neuronal 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:75.8
occ:1.00
 CL B:JI3800 0.0 75.8 1.0
C23 B:JI3800 1.8 69.7 1.0
C22 B:JI3800 2.8 68.7 1.0
C24 B:JI3800 2.8 68.6 1.0
CH2 A:TRP306 3.6 44.0 1.0
CD1 B:LEU337 3.6 48.0 1.0
CZ3 A:TRP306 3.6 42.8 1.0
O B:HOH1045 4.0 46.0 1.0
C21 B:JI3800 4.1 65.1 1.0
C25 B:JI3800 4.1 64.4 1.0
O B:HOH1044 4.3 41.9 1.0
CG B:LEU337 4.5 47.6 1.0
C26 B:JI3800 4.6 62.8 1.0
CZ2 A:TRP306 4.7 42.4 1.0
CD2 B:LEU337 4.7 49.2 1.0
CE3 A:TRP306 4.8 42.1 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: Sat Jul 20 16:22:40 2024

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