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Zinc in PDB 3n5x: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine, PDB code: 3n5x was solved by H.Li, S.L.Delker, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.62 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.290, 111.100, 164.770, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 19.8

Other elements in 3n5x:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine also contains other interesting chemical elements:

Iron (Fe) 2 atoms
Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine (pdb code 3n5x). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine, PDB code: 3n5x:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 3n5x

Go back to Zinc Binding Sites List in 3n5x
Zinc binding site 1 out of 3 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:24.0
occ:1.00
 SG A:CYS331 2.4 25.1 1.0
SG B:CYS331 2.4 23.2 1.0
SG B:CYS326 2.4 26.9 1.0
SG A:CYS326 2.4 28.8 1.0
CB B:CYS331 3.3 26.5 1.0
CB A:CYS331 3.3 26.3 1.0
CB B:CYS326 3.4 33.4 1.0
CB A:CYS326 3.4 34.6 1.0
CA B:CYS331 3.6 26.8 1.0
CA A:CYS331 3.6 27.5 1.0
N B:MET332 4.0 25.4 1.0
N A:MET332 4.0 27.6 1.0
N A:GLY333 4.1 26.7 1.0
N B:GLY333 4.1 24.5 1.0
C B:CYS331 4.2 26.5 1.0
C A:CYS331 4.2 27.6 1.0
CA A:GLY333 4.6 25.8 1.0
CA B:GLY333 4.6 24.2 1.0
CA A:CYS326 4.8 36.1 1.0
CA B:CYS326 4.8 34.2 1.0
N B:CYS331 4.9 28.8 1.0
N A:CYS331 4.9 29.6 1.0
C A:MET332 4.9 27.2 1.0
C B:MET332 4.9 25.3 1.0
O A:HOH1249 5.0 30.4 1.0

Zinc binding site 2 out of 3 in 3n5x

Go back to Zinc Binding Sites List in 3n5x
Zinc binding site 2 out of 3 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn901

b:22.5
occ:0.85
 N11 A:XFK805 2.0 24.0 1.0
OD1 A:ASP600 2.1 25.0 1.0
NE2 B:HIS692 2.1 21.2 1.0
CL A:CL910 2.1 27.4 1.0
CG A:ASP600 2.7 26.7 1.0
OD2 A:ASP600 2.7 23.5 1.0
C12 A:XFK805 2.9 27.9 1.0
C16 A:XFK805 2.9 30.9 1.0
CD2 B:HIS692 3.1 23.7 1.0
CE1 B:HIS692 3.1 21.9 1.0
CG A:ARG596 4.0 26.4 1.0
O A:HOH1038 4.1 13.2 1.0
CB A:ASP600 4.2 27.6 1.0
C13 A:XFK805 4.2 30.3 1.0
ND1 B:HIS692 4.2 20.3 1.0
C15 A:XFK805 4.2 31.7 1.0
CG B:HIS692 4.2 22.7 1.0
CE2 B:PHE691 4.4 23.1 1.0
O B:HOH1525 4.5 26.7 1.0
CA A:ARG596 4.5 24.6 1.0
CB A:ARG596 4.6 23.7 1.0
CD2 B:PHE691 4.7 21.5 1.0
CB B:SER686 4.7 24.3 1.0
C14 A:XFK805 4.8 30.5 1.0
O A:HOH1014 4.8 15.0 1.0

Zinc binding site 3 out of 3 in 3n5x

Go back to Zinc Binding Sites List in 3n5x
Zinc binding site 3 out of 3 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 4-(2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)Ethyl)Pyridin-3-Yl) Ethyl)-6-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn719

b:20.1
occ:0.85
 OD1 B:ASP600 2.1 23.4 1.0
N11 B:XFK805 2.1 22.0 1.0
NE2 A:HIS692 2.1 21.6 1.0
CL B:CL910 2.2 25.1 1.0
CG B:ASP600 2.7 23.5 1.0
OD2 B:ASP600 2.7 22.9 1.0
C12 B:XFK805 2.9 24.0 1.0
C16 B:XFK805 3.1 26.3 1.0
CE1 A:HIS692 3.1 19.2 1.0
CD2 A:HIS692 3.2 20.3 1.0
CG B:ARG596 4.0 21.9 1.0
O B:HOH1292 4.1 16.2 1.0
CB B:ASP600 4.2 22.4 1.0
ND1 A:HIS692 4.2 19.9 1.0
CG A:HIS692 4.3 19.9 1.0
C13 B:XFK805 4.3 26.9 1.0
CE2 A:PHE691 4.3 20.5 1.0
O A:HOH1150 4.4 32.4 1.0
C15 B:XFK805 4.4 27.0 1.0
CB B:ARG596 4.5 20.9 1.0
CA B:ARG596 4.5 21.3 1.0
CD2 A:PHE691 4.6 18.3 1.0
CB A:SER686 4.7 21.4 1.0
C14 B:XFK805 4.9 27.2 1.0
CD B:ARG596 4.9 21.9 1.0
O A:HOH1036 4.9 13.4 1.0

Reference:

S.L.Delker, F.Xue, H.Li, J.Jamal, R.B.Silverman, T.L.Poulos. Role of Zinc in Isoform-Selective Inhibitor Binding to Neuronal Nitric Oxide Synthase . Biochemistry V. 49 10803 2010.
ISSN: ISSN 0006-2960
PubMed: 21138269
DOI: 10.1021/BI1013479
Page generated: Sat Oct 26 10:02:13 2024

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