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Zinc in PDB 3n62: Structure of Neuronal Nitric Oxide Synthase D597N 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 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 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 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: 3n62 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) 38.64 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.806, 110.386, 164.119, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 20.8

Other elements in 3n62:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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 3n62). 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 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: 3n62:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 3n62

Go back to Zinc Binding Sites List in 3n62
Zinc binding site 1 out of 3 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 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:28.8
occ:1.00
 SG B:CYS326 2.4 31.6 1.0
SG B:CYS331 2.4 30.6 1.0
SG A:CYS326 2.4 33.5 1.0
SG A:CYS331 2.4 30.5 1.0
CB A:CYS331 3.2 31.9 1.0
CB B:CYS331 3.3 32.7 1.0
CB A:CYS326 3.4 39.0 1.0
CB B:CYS326 3.4 37.6 1.0
CA A:CYS331 3.6 33.9 1.0
CA B:CYS331 3.6 32.3 1.0
N A:MET332 4.0 33.7 1.0
N B:MET332 4.0 29.9 1.0
N A:GLY333 4.1 32.3 1.0
N B:GLY333 4.1 29.6 1.0
C A:CYS331 4.2 33.7 1.0
C B:CYS331 4.2 31.2 1.0
CA A:GLY333 4.5 30.2 1.0
CA B:GLY333 4.5 29.0 1.0
CA A:CYS326 4.7 40.4 1.0
CA B:CYS326 4.8 38.9 1.0
N B:CYS331 4.8 34.3 1.0
N A:CYS331 4.9 35.9 1.0
C A:MET332 4.9 32.5 1.0
C B:MET332 4.9 29.6 1.0

Zinc binding site 2 out of 3 in 3n62

Go back to Zinc Binding Sites List in 3n62
Zinc binding site 2 out of 3 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 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:24.3
occ:0.75
 N11 B:XFJ805 1.9 26.4 0.5
OD1 A:ASP600 2.0 32.3 1.0
O A:HOH920 2.0 12.8 0.5
CL A:CL910 2.1 33.2 1.0
NE2 B:HIS692 2.2 26.4 1.0
OD2 A:ASP600 2.7 30.1 1.0
CG A:ASP600 2.7 33.4 1.0
C12 B:XFJ805 2.7 25.7 0.5
C16 B:XFJ805 3.0 27.1 0.5
CD2 B:HIS692 3.1 26.2 1.0
CE1 B:HIS692 3.2 25.8 1.0
CG A:ARG596 3.9 30.9 1.0
O A:HOH1022 4.0 25.4 1.0
C13 B:XFJ805 4.0 27.2 0.5
CB A:ASP600 4.1 32.4 1.0
C15 B:XFJ805 4.2 28.4 0.5
CG B:HIS692 4.3 25.7 1.0
ND1 B:HIS692 4.3 23.4 1.0
CE2 B:PHE691 4.3 26.6 1.0
CB A:ARG596 4.4 27.1 1.0
CD A:ARG596 4.6 33.1 1.0
CA A:ARG596 4.6 27.5 1.0
C14 B:XFJ805 4.7 27.3 0.5
CD2 B:PHE691 4.7 22.3 1.0
CB B:SER686 4.7 26.8 1.0
O A:HOH1016 4.9 12.5 1.0

Zinc binding site 3 out of 3 in 3n62

Go back to Zinc Binding Sites List in 3n62
Zinc binding site 3 out of 3 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 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:24.3
occ:0.75
 O B:HOH920 1.9 9.9 0.5
OD1 B:ASP600 2.1 28.5 1.0
CL B:CL910 2.2 32.0 1.0
N11 B:XFJ719 2.2 25.8 0.5
NE2 A:HIS692 2.3 28.3 1.0
OD2 B:ASP600 2.7 28.0 1.0
CG B:ASP600 2.7 28.4 1.0
C12 B:XFJ719 3.0 25.6 0.5
C16 B:XFJ719 3.2 27.2 0.5
CD2 A:HIS692 3.2 25.4 1.0
CE1 A:HIS692 3.3 25.5 1.0
O B:HOH1199 3.9 21.5 1.0
CG B:ARG596 4.0 29.1 1.0
CB B:ASP600 4.2 27.2 1.0
CB B:ARG596 4.3 24.8 1.0
CE2 A:PHE691 4.3 26.1 1.0
C13 B:XFJ719 4.3 26.3 0.5
CG A:HIS692 4.4 25.2 1.0
ND1 A:HIS692 4.4 24.6 1.0
C15 B:XFJ719 4.4 27.6 0.5
CA B:ARG596 4.6 25.4 1.0
CD B:ARG596 4.6 30.4 1.0
CB A:SER686 4.6 25.5 1.0
CD2 A:PHE691 4.7 21.9 1.0
O B:HOH1188 4.9 15.4 1.0
C14 B:XFJ719 4.9 27.5 0.5

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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