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Zinc in PDB 3n5w: Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n5w 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) 38.11 / 1.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.340, 111.210, 164.820, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 20.5

Other elements in 3n5w:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) (pdb code 3n5w). 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n5w:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 3n5w

Go back to Zinc Binding Sites List in 3n5w
Zinc binding site 1 out of 3 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:26.1
occ:1.00
 SG A:CYS331 2.4 26.1 1.0
SG B:CYS326 2.4 27.1 1.0
SG B:CYS331 2.4 25.6 1.0
SG A:CYS326 2.4 29.5 1.0
CB A:CYS331 3.3 28.7 1.0
CB B:CYS331 3.3 28.5 1.0
CB A:CYS326 3.4 35.5 1.0
CB B:CYS326 3.4 34.4 1.0
CA A:CYS331 3.6 29.7 1.0
CA B:CYS331 3.6 28.6 1.0
N B:MET332 4.0 27.3 1.0
N A:MET332 4.0 30.1 1.0
N A:GLY333 4.1 29.4 1.0
N B:GLY333 4.2 26.4 1.0
C A:CYS331 4.2 30.0 1.0
C B:CYS331 4.3 28.1 1.0
CA A:GLY333 4.5 28.2 1.0
CA B:GLY333 4.5 25.8 1.0
CA A:CYS326 4.8 37.0 1.0
CA B:CYS326 4.8 35.3 1.0
N B:CYS331 4.9 30.3 1.0
N A:CYS331 4.9 31.3 1.0
C B:MET332 5.0 27.4 1.0
C A:MET332 5.0 29.7 1.0

Zinc binding site 2 out of 3 in 3n5w

Go back to Zinc Binding Sites List in 3n5w
Zinc binding site 2 out of 3 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn901

b:22.6
occ:0.75
 N11 A:XFJ805 2.0 28.1 1.0
OD1 A:ASP600 2.0 24.4 1.0
NE2 B:HIS692 2.1 23.7 1.0
CL A:CL910 2.2 27.1 1.0
CG A:ASP600 2.7 27.5 1.0
OD2 A:ASP600 2.7 25.6 1.0
C16 A:XFJ805 2.9 31.5 1.0
C12 A:XFJ805 2.9 29.3 1.0
CE1 B:HIS692 3.1 24.4 1.0
CD2 B:HIS692 3.2 26.7 1.0
CG A:ARG596 4.1 26.7 1.0
O A:HOH1021 4.1 18.0 1.0
CB A:ASP600 4.2 29.0 1.0
ND1 B:HIS692 4.2 23.3 1.0
C15 A:XFJ805 4.2 31.8 1.0
C13 A:XFJ805 4.2 29.8 1.0
CG B:HIS692 4.3 24.5 1.0
CE2 B:PHE691 4.4 24.9 1.0
CA A:ARG596 4.6 25.9 1.0
CB A:ARG596 4.6 25.2 1.0
CD2 B:PHE691 4.7 22.3 1.0
C14 A:XFJ805 4.8 30.3 1.0
CB B:SER686 4.8 25.8 1.0
O A:HOH1018 4.8 20.6 1.0

Zinc binding site 3 out of 3 in 3n5w

Go back to Zinc Binding Sites List in 3n5w
Zinc binding site 3 out of 3 in the Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- 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 6,6'-(2,2'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn719

b:19.9
occ:0.75
 N11 B:XFJ805 2.0 25.8 1.0
OD1 B:ASP600 2.1 23.5 1.0
NE2 A:HIS692 2.1 23.6 1.0
CL B:CL910 2.2 25.9 1.0
CG B:ASP600 2.7 23.7 1.0
OD2 B:ASP600 2.8 23.2 1.0
C12 B:XFJ805 2.9 28.2 1.0
C16 B:XFJ805 3.0 27.8 1.0
CE1 A:HIS692 3.1 22.4 1.0
CD2 A:HIS692 3.1 23.2 1.0
CG B:ARG596 4.0 23.6 1.0
O B:HOH1302 4.1 20.8 1.0
ND1 A:HIS692 4.2 22.1 1.0
CB B:ASP600 4.2 24.6 1.0
C13 B:XFJ805 4.2 28.4 1.0
CG A:HIS692 4.3 22.3 1.0
C15 B:XFJ805 4.3 29.3 1.0
CE2 A:PHE691 4.4 20.9 1.0
CB B:ARG596 4.6 22.2 1.0
CA B:ARG596 4.6 22.1 1.0
CD2 A:PHE691 4.6 20.6 1.0
CB A:SER686 4.8 22.5 1.0
C14 B:XFJ805 4.8 28.8 1.0
O B:HOH1324 4.9 16.4 1.0
CD B:ARG596 5.0 24.4 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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