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Zinc in PDB 3nlt: Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

Enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride

All present enzymatic activity of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride:
1.14.13.39;

Protein crystallography data

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

Resolution Low / High (Å) 36.85 / 2.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.910, 106.905, 157.024, 90.00, 90.00, 90.00
R / Rfree (%) 18.6 / 26.2

Other elements in 3nlt:

The structure of Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Arsenic (As) 2 atoms
Iron (Fe) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride (pdb code 3nlt). 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 Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride, PDB code: 3nlt:

Zinc binding site 1 out of 1 in 3nlt

Go back to Zinc Binding Sites List in 3nlt
Zinc binding site 1 out of 1 in the Structure of Endothelial Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride


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 Nitric Oxide Synthase Heme Domain Complexed with N1-{(3'S,4'S)-4'-[(6"-Amino-4"-Methylpyridin-2"-Yl) Methyl]Pyrrolidin-3'-Yl}- N2-(3'-Fluorophenethyl)Ethane-1,2-Diamine Tetrahydrochloride within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:35.2
occ:1.00
 SG B:CYS101 2.1 34.9 1.0
SG A:CYS96 2.2 35.3 1.0
SG B:CYS96 2.3 33.5 1.0
SG A:CYS101 2.4 33.7 1.0
CB B:CYS101 3.2 36.8 1.0
CB A:CYS101 3.3 35.1 1.0
CB B:CYS96 3.4 37.3 1.0
CB A:CYS96 3.4 37.3 1.0
CA B:CYS101 3.7 37.6 1.0
CA A:CYS101 3.8 36.6 1.0
N A:GLY103 3.8 34.8 1.0
N B:GLY103 4.0 35.3 1.0
N A:LEU102 4.1 35.8 1.0
CA A:GLY103 4.1 34.9 1.0
N B:LEU102 4.2 37.3 1.0
CA B:GLY103 4.2 33.6 1.0
C A:CYS101 4.3 36.1 1.0
C B:CYS101 4.4 37.6 1.0
CA A:CYS96 4.7 38.7 1.0
CA B:CYS96 4.7 37.9 1.0
C A:LEU102 4.9 34.8 1.0
C B:LEU102 5.0 35.9 1.0
N B:CYS101 5.0 39.1 1.0

Reference:

F.Xue, H.Li, S.L.Delker, J.Fang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Potent, Highly Selective, and Orally Bioavailable Gem-Difluorinated Monocationic Inhibitors of Neuronal Nitric Oxide Synthase. J.Am.Chem.Soc. V. 132 14229 2010.
ISSN: ISSN 0002-7863
PubMed: 20843082
DOI: 10.1021/JA106175Q
Page generated: Sat Oct 26 10:28:43 2024

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