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Zinc in PDB 3n65: Structure of Neuronal Nitric Oxide Synthase S602H 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 S602H 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 S602H 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 S602H 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: 3n65 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) 47.36 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.982, 110.585, 164.227, 90.00, 90.00, 90.00
R / Rfree (%) 16.7 / 19.4

Other elements in 3n65:

The structure of Structure of Neuronal Nitric Oxide Synthase S602H 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) 2 atoms

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'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine) (pdb code 3n65). 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'-(Pyridine-3,5-Diyl)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine), PDB code: 3n65:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 3n65

Go back to Zinc Binding Sites List in 3n65
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'-(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 S602H 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:25.4
occ:1.00
SG A:CYS331 2.4 26.8 1.0
SG B:CYS326 2.4 27.5 1.0
SG B:CYS331 2.4 26.8 1.0
SG A:CYS326 2.4 30.5 1.0
CB B:CYS331 3.2 28.1 1.0
CB A:CYS331 3.2 28.3 1.0
CB A:CYS326 3.4 35.7 1.0
CB B:CYS326 3.4 34.3 1.0
CA B:CYS331 3.6 28.1 1.0
CA A:CYS331 3.6 29.9 1.0
N B:MET332 4.0 26.4 1.0
N A:MET332 4.0 29.9 1.0
N B:GLY333 4.1 25.9 1.0
N A:GLY333 4.1 27.9 1.0
C B:CYS331 4.2 28.1 1.0
C A:CYS331 4.2 30.0 1.0
CA A:GLY333 4.6 27.1 1.0
CA B:GLY333 4.6 26.1 1.0
CA A:CYS326 4.8 37.4 1.0
CA B:CYS326 4.8 35.3 1.0
N B:CYS331 4.8 30.4 1.0
N A:CYS331 4.9 32.1 1.0
O B:HOH1594 5.0 38.5 1.0
C B:MET332 5.0 27.0 1.0
C A:MET332 5.0 29.0 1.0

Zinc binding site 2 out of 3 in 3n65

Go back to Zinc Binding Sites List in 3n65
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'-(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 S602H 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:22.1
occ:0.75
N11 B:XFJ805 2.0 7.0 0.7
CL A:CL910 2.1 29.1 1.0
OD1 A:ASP600 2.1 27.5 1.0
NE2 B:HIS692 2.2 25.8 1.0
CG A:ASP600 2.8 28.9 1.0
OD2 A:ASP600 2.8 26.0 1.0
C12 B:XFJ805 2.8 14.0 0.7
C16 B:XFJ805 2.9 15.6 0.7
CD2 B:HIS692 3.1 26.7 1.0
CE1 B:HIS692 3.2 24.9 1.0
O A:HOH1022 4.0 16.8 1.0
CG A:ARG596 4.1 28.7 1.0
C13 B:XFJ805 4.2 18.1 0.7
C15 B:XFJ805 4.2 18.5 0.7
CB A:ASP600 4.2 29.0 1.0
ND1 B:HIS692 4.3 23.4 1.0
CG B:HIS692 4.3 24.5 1.0
CE2 B:PHE691 4.3 24.4 1.0
CB A:ARG596 4.6 25.0 1.0
CA A:ARG596 4.6 25.1 1.0
CD2 B:PHE691 4.6 20.6 1.0
CE1 A:HIS602 4.7 37.7 0.5
CB B:SER686 4.7 24.5 1.0
C14 B:XFJ805 4.7 18.1 0.7
O A:HOH1028 4.9 12.6 1.0

Zinc binding site 3 out of 3 in 3n65

Go back to Zinc Binding Sites List in 3n65
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'-(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 S602H 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:Zn719

b:23.7
occ:0.75
N11 B:XFJ719 2.0 14.1 0.7
OD1 B:ASP600 2.1 26.6 1.0
CL B:CL910 2.1 31.1 1.0
NE2 A:HIS692 2.3 26.4 1.0
C12 B:XFJ719 2.8 20.1 0.7
CG B:ASP600 2.8 25.2 1.0
OD2 B:ASP600 2.8 26.0 1.0
C16 B:XFJ719 3.0 22.1 0.7
CD2 A:HIS692 3.2 24.5 1.0
CE1 A:HIS692 3.3 26.2 1.0
O B:HOH1343 3.9 18.1 1.0
CG B:ARG596 4.0 24.5 1.0
C13 B:XFJ719 4.2 22.6 0.7
CE2 A:PHE691 4.3 22.7 1.0
CB B:ASP600 4.3 23.8 1.0
C15 B:XFJ719 4.3 24.0 0.7
CG A:HIS692 4.4 22.8 1.0
ND1 A:HIS692 4.4 25.2 1.0
CB B:ARG596 4.4 21.4 1.0
CA B:ARG596 4.5 21.3 1.0
CD2 A:PHE691 4.6 18.2 1.0
CB A:SER686 4.7 21.9 1.0
NE2 B:HIS602 4.7 32.1 0.5
C14 B:XFJ719 4.8 24.6 0.7
CE1 B:HIS602 4.8 31.7 0.5
CD B:ARG596 4.9 28.5 1.0
O B:HOH1332 5.0 13.0 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 10:04:43 2024

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