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Zinc in PDB 3jx1: Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine, PDB code: 3jx1 was solved by S.L.Delker, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.27 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.020, 110.884, 164.110, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.6

Other elements in 3jx1:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine also contains other interesting chemical elements:

Fluorine (F) 2 atoms
Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine (pdb code 3jx1). 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 Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine, PDB code: 3jx1:

Zinc binding site 1 out of 1 in 3jx1

Go back to Zinc Binding Sites List in 3jx1
Zinc binding site 1 out of 1 in the Structure of Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)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 Rat Neuronal Nitric Oxide Synthase D597N Mutant Heme Domain in Complex with N1-{(3'R,4'R)-4'-[(6"-Amino-4"-Methylpyridin- 2"-Yl)Methyl]Pyrrolidin-3'-Yl}-N2-(3'-Fluorophenethyl)Ethane-1,2- Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:37.8
occ:1.00
 SG A:CYS326 2.4 47.1 1.0
SG A:CYS331 2.4 42.5 1.0
SG B:CYS326 2.5 45.1 1.0
SG B:CYS331 2.5 42.0 1.0
CB B:CYS331 3.2 44.8 1.0
CB A:CYS331 3.3 43.6 1.0
CB A:CYS326 3.4 52.4 1.0
CB B:CYS326 3.5 49.1 1.0
CA A:CYS331 3.6 47.2 1.0
CA B:CYS331 3.6 45.7 1.0
N A:MET332 4.0 46.1 1.0
N B:MET332 4.1 44.1 1.0
N B:GLY333 4.1 40.6 1.0
N A:GLY333 4.1 43.0 1.0
C A:CYS331 4.2 46.2 1.0
C B:CYS331 4.2 44.4 1.0
CA B:GLY333 4.6 39.0 1.0
CA A:GLY333 4.6 40.8 1.0
CA A:CYS326 4.7 55.8 1.0
CA B:CYS326 4.8 51.3 1.0
N A:CYS331 4.9 49.6 1.0
N B:CYS331 4.9 47.5 1.0
C A:MET332 5.0 43.8 1.0
C B:MET332 5.0 42.0 1.0
O A:HOH1052 5.0 13.8 1.0

Reference:

S.L.Delker, H.Ji, H.Li, J.Jamal, J.Fang, F.Xue, R.B.Silverman, T.L.Poulos. Unexpected Binding Modes of Nitric Oxide Synthase Inhibitors Effective in the Prevention of A Cerebral Palsy Phenotype in An Animal Model. J.Am.Chem.Soc. V. 132 5437 2010.
ISSN: ISSN 0002-7863
PubMed: 20337441
DOI: 10.1021/JA910228A
Page generated: Sat Oct 26 07:35:11 2024

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