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Zinc in PDB 3n66: Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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 S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n66 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) 45.52 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.889, 110.631, 164.048, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.6

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine) (pdb code 3n66). 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 S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n66:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 3n66

Go back to Zinc Binding Sites List in 3n66
Zinc binding site 1 out of 3 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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 S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn900

b:29.3
occ:1.00
SG B:CYS326 2.4 33.1 1.0
SG B:CYS331 2.4 30.4 1.0
SG A:CYS326 2.4 33.1 1.0
SG A:CYS331 2.4 30.4 1.0
CB A:CYS331 3.3 31.4 1.0
CB B:CYS331 3.3 32.5 1.0
CB A:CYS326 3.4 38.5 1.0
CB B:CYS326 3.4 38.3 1.0
CA B:CYS331 3.6 32.7 1.0
CA A:CYS331 3.6 33.4 1.0
N B:MET332 3.9 30.5 1.0
N A:MET332 4.0 32.6 1.0
N B:GLY333 4.1 29.6 1.0
N A:GLY333 4.2 31.6 1.0
C B:CYS331 4.2 32.0 1.0
C A:CYS331 4.2 33.3 1.0
CA B:GLY333 4.5 29.2 1.0
CA A:GLY333 4.6 30.6 1.0
CA A:CYS326 4.7 39.9 1.0
CA B:CYS326 4.7 39.0 1.0
N B:CYS331 4.8 34.4 1.0
N A:CYS331 4.9 36.2 1.0
C B:MET332 4.9 30.2 1.0
C A:MET332 5.0 31.9 1.0

Zinc binding site 2 out of 3 in 3n66

Go back to Zinc Binding Sites List in 3n66
Zinc binding site 2 out of 3 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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 S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn901

b:25.3
occ:0.75
O B:HOH1372 1.9 14.1 1.0
OD1 A:ASP600 2.1 30.8 1.0
NE2 B:HIS692 2.1 29.5 1.0
CL A:CL910 2.1 33.3 1.0
OD2 A:ASP600 2.7 30.9 1.0
CG A:ASP600 2.7 31.8 1.0
CE1 B:HIS692 3.1 28.2 1.0
CD2 B:HIS692 3.1 28.9 1.0
O A:HOH1067 3.7 26.7 1.0
OG B:SER686 3.8 29.9 1.0
CG A:ARG596 3.9 31.1 1.0
O A:HOH1076 3.9 20.0 1.0
CB A:ASP600 4.1 33.7 1.0
ND1 B:HIS692 4.2 27.5 1.0
CG B:HIS692 4.2 29.3 1.0
CB A:ARG596 4.3 26.7 1.0
CE2 B:PHE691 4.3 26.1 1.0
CD A:ARG596 4.4 30.4 1.0
CE1 A:HIS602 4.5 40.6 1.0
CA A:ARG596 4.5 28.1 1.0
NE2 A:HIS602 4.6 40.2 1.0
CD2 B:PHE691 4.6 24.4 1.0
O B:HOH1235 4.9 18.4 1.0

Zinc binding site 3 out of 3 in 3n66

Go back to Zinc Binding Sites List in 3n66
Zinc binding site 3 out of 3 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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 S602H Mutant Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn719

b:23.5
occ:0.75
OD1 B:ASP600 2.1 28.9 1.0
O A:HOH1126 2.1 15.5 1.0
NE2 A:HIS692 2.1 29.0 1.0
CL B:CL910 2.2 31.5 1.0
OD2 B:ASP600 2.7 28.6 1.0
CG B:ASP600 2.7 27.0 1.0
CD2 A:HIS692 3.1 27.1 1.0
CE1 A:HIS692 3.1 27.4 1.0
OG A:SER686 3.8 27.4 1.0
O B:HOH1366 3.8 20.5 1.0
CG B:ARG596 3.9 26.5 1.0
O B:HOH1237 3.9 23.5 1.0
CB B:ASP600 4.2 25.5 1.0
O B:HOH1384 4.2 32.7 1.0
ND1 A:HIS692 4.2 27.2 1.0
CG A:HIS692 4.3 27.3 1.0
CE2 A:PHE691 4.3 24.3 1.0
CB B:ARG596 4.3 24.2 1.0
CD B:ARG596 4.4 28.1 1.0
CE1 B:HIS602 4.5 36.7 1.0
CA B:ARG596 4.5 25.4 1.0
NE2 B:HIS602 4.5 36.9 1.0
CD2 A:PHE691 4.6 22.5 1.0
O A:HOH1057 4.9 18.3 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 Sep 26 11:56:26 2020
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