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Zinc in PDB 3n60: Structure of Neuronal Nitric Oxide Synthase 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 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 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 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: 3n60 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) 37.63 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.860, 111.170, 164.020, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.2

Other elements in 3n60:

The structure of Structure of Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(2,2'-(5-Amino-1,3-Phenylene)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 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 3n60). 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'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 3n60:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 3n60

Go back to Zinc Binding Sites List in 3n60
Zinc binding site 1 out of 3 in the Structure of Neuronal Nitric Oxide Synthase 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 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:40.3
occ:1.00
 SG A:CYS331 2.4 44.3 1.0
SG B:CYS326 2.4 47.0 1.0
SG A:CYS326 2.4 47.1 1.0
SG B:CYS331 2.4 43.5 1.0
CB A:CYS331 3.2 43.8 1.0
CB B:CYS331 3.3 46.8 1.0
CB A:CYS326 3.4 52.8 1.0
CB B:CYS326 3.4 53.0 1.0
CA A:CYS331 3.6 47.1 1.0
CA B:CYS331 3.7 47.7 1.0
N A:MET332 4.0 45.7 1.0
N B:MET332 4.0 46.3 1.0
N A:GLY333 4.1 43.5 1.0
N B:GLY333 4.1 43.4 1.0
C A:CYS331 4.1 46.0 1.0
C B:CYS331 4.2 47.0 1.0
CA A:GLY333 4.5 42.7 1.0
CA B:GLY333 4.5 43.3 1.0
CA A:CYS326 4.7 55.0 1.0
CA B:CYS326 4.8 54.6 1.0
N A:CYS331 4.8 50.3 1.0
C A:MET332 4.9 43.9 1.0
C B:MET332 4.9 44.3 1.0
N B:CYS331 5.0 50.1 1.0

Zinc binding site 2 out of 3 in 3n60

Go back to Zinc Binding Sites List in 3n60
Zinc binding site 2 out of 3 in the Structure of Neuronal Nitric Oxide Synthase 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 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:35.7
occ:0.75
 O A:HOH1118 1.8 12.8 1.0
OD1 A:ASP600 2.0 47.9 1.0
CL A:CL910 2.0 45.5 1.0
NE2 B:HIS692 2.1 38.3 1.0
CG A:ASP600 2.6 51.0 1.0
OD2 A:ASP600 2.7 53.3 1.0
CD2 B:HIS692 3.0 38.4 1.0
CE1 B:HIS692 3.1 38.5 1.0
O A:HOH1031 3.5 30.6 1.0
CG A:ARG596 3.8 44.9 1.0
O A:HOH1071 3.9 25.6 1.0
OG B:SER686 4.0 41.4 1.0
CB A:ASP600 4.1 52.2 1.0
CG B:HIS692 4.2 40.4 1.0
ND1 B:HIS692 4.2 36.7 1.0
CE2 B:PHE691 4.4 42.3 1.0
CD A:ARG596 4.4 46.2 1.0
CB A:ARG596 4.4 43.6 1.0
CA A:ARG596 4.5 46.2 1.0
CD2 B:PHE691 4.7 39.6 1.0
O A:HOH1107 5.0 25.9 1.0

Zinc binding site 3 out of 3 in 3n60

Go back to Zinc Binding Sites List in 3n60
Zinc binding site 3 out of 3 in the Structure of Neuronal Nitric Oxide Synthase 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 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:35.0
occ:0.75
 O A:HOH1119 1.9 12.6 1.0
OD1 B:ASP600 2.0 43.5 1.0
NE2 A:HIS692 2.1 43.4 1.0
CL B:CL910 2.2 45.7 1.0
CG B:ASP600 2.7 43.2 1.0
OD2 B:ASP600 2.7 43.2 1.0
CD2 A:HIS692 3.1 40.0 1.0
CE1 A:HIS692 3.2 41.4 1.0
O B:HOH1192 3.8 23.2 1.0
O B:HOH1168 3.8 32.0 1.0
CG B:ARG596 4.0 41.1 1.0
OG A:SER686 4.1 41.0 1.0
CB B:ASP600 4.1 42.2 1.0
CG A:HIS692 4.2 40.9 1.0
ND1 A:HIS692 4.2 41.5 1.0
CB B:ARG596 4.4 38.4 1.0
CE2 A:PHE691 4.4 38.3 1.0
CD B:ARG596 4.4 43.1 1.0
CA B:ARG596 4.5 39.5 1.0
CD2 A:PHE691 4.7 36.5 1.0
O A:HOH1077 4.8 20.1 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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