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Zinc in PDB 3n61: Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant 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 D597N/M336V Mutant 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 D597N/M336V Mutant 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 D597N/M336V Mutant 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: 3n61 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) 38.49 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.840, 110.500, 164.260, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.3

Other elements in 3n61:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant 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) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant 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 3n61). 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 D597N/M336V Mutant 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: 3n61:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 3n61

Go back to Zinc Binding Sites List in 3n61
Zinc binding site 1 out of 3 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant 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 D597N/M336V Mutant 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:32.5
occ:1.00
 SG A:CYS326 2.3 38.2 1.0
SG A:CYS331 2.3 33.5 1.0
SG B:CYS331 2.4 34.7 1.0
SG B:CYS326 2.4 37.6 1.0
CB A:CYS331 3.2 35.9 1.0
CB B:CYS331 3.3 37.9 1.0
CB A:CYS326 3.3 43.0 1.0
CB B:CYS326 3.5 43.3 1.0
CA A:CYS331 3.5 38.2 1.0
CA B:CYS331 3.6 38.3 1.0
N A:MET332 4.0 37.3 1.0
N B:MET332 4.0 36.1 1.0
N A:GLY333 4.1 33.8 1.0
C A:CYS331 4.1 37.6 1.0
N B:GLY333 4.2 34.2 1.0
C B:CYS331 4.3 37.6 1.0
CA A:GLY333 4.5 32.1 1.0
CA B:GLY333 4.6 32.8 1.0
CA A:CYS326 4.7 44.9 1.0
N A:CYS331 4.8 41.0 1.0
CA B:CYS326 4.8 44.9 1.0
N B:CYS331 4.9 40.7 1.0
C A:MET332 4.9 34.7 1.0
C B:MET332 5.0 35.1 1.0

Zinc binding site 2 out of 3 in 3n61

Go back to Zinc Binding Sites List in 3n61
Zinc binding site 2 out of 3 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant 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 D597N/M336V Mutant 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:33.3
occ:0.70
 CL A:CL910 2.0 43.8 1.0
OD1 A:ASP600 2.0 36.2 1.0
CL A:CL911 2.1 43.3 1.0
NE2 B:HIS692 2.4 31.9 1.0
CG A:ASP600 2.7 37.7 1.0
OD2 A:ASP600 2.7 36.5 1.0
CD2 B:HIS692 3.1 33.1 1.0
O A:HOH1087 3.3 26.1 1.0
CE1 B:HIS692 3.5 32.7 1.0
CG A:ARG596 3.8 36.3 1.0
O A:HOH1149 3.9 29.7 1.0
CB A:ASP600 4.2 37.9 1.0
CD A:ARG596 4.3 39.3 1.0
CB A:ARG596 4.3 31.0 1.0
CG B:HIS692 4.3 30.7 1.0
CE2 B:PHE691 4.4 28.0 1.0
ND1 B:HIS692 4.5 32.3 1.0
CA A:ARG596 4.6 31.9 1.0
CD2 B:PHE691 4.7 24.8 1.0
CB B:SER686 4.8 30.2 1.0
OG B:SER686 4.8 33.7 1.0
O B:HOH1180 4.9 14.7 1.0

Zinc binding site 3 out of 3 in 3n61

Go back to Zinc Binding Sites List in 3n61
Zinc binding site 3 out of 3 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V Mutant 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 D597N/M336V Mutant 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
B:Zn901

b:38.3
occ:0.70
 CL B:CL910 2.1 48.7 1.0
CL B:CL911 2.2 44.3 1.0
OD1 B:ASP600 2.2 31.0 1.0
NE2 A:HIS692 2.6 32.1 1.0
OD2 B:ASP600 2.7 33.3 1.0
CG B:ASP600 2.8 32.6 1.0
O B:HOH1231 3.1 27.5 1.0
CD2 A:HIS692 3.3 30.0 1.0
O B:HOH1246 3.7 25.9 1.0
CE1 A:HIS692 3.7 31.0 1.0
CG B:ARG596 3.8 36.4 1.0
CB B:ARG596 4.2 29.9 1.0
CB B:ASP600 4.3 32.2 1.0
CD B:ARG596 4.3 39.9 1.0
CE2 A:PHE691 4.4 29.1 1.0
CA B:ARG596 4.5 31.0 1.0
CG A:HIS692 4.6 29.7 1.0
CB A:SER686 4.6 27.3 1.0
CD2 A:PHE691 4.7 25.9 1.0
ND1 A:HIS692 4.7 33.1 1.0
O B:HOH1235 4.9 11.3 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 10:03:04 2024

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