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Chlorine 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
Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3n62

Go back to Chlorine Binding Sites List in 3n62
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl910

b:33.2
occ:1.00
 ZN A:ZN901 2.1 24.3 0.8
O A:HOH920 3.2 12.8 0.5
C12 B:XFJ805 3.3 25.7 0.5
OD2 A:ASP600 3.3 30.1 1.0
N11 B:XFJ805 3.4 26.4 0.5
CB A:ARG596 3.5 27.1 1.0
OD1 A:ASP600 3.6 32.3 1.0
CB B:SER686 3.7 26.8 1.0
NE2 B:HIS692 3.7 26.4 1.0
CG A:ARG596 3.7 30.9 1.0
CE2 B:PHE691 3.8 26.6 1.0
CA A:ARG596 3.8 27.5 1.0
CG A:ASP600 3.8 33.4 1.0
OG B:SER686 4.0 29.2 1.0
CB A:PRO682 4.3 25.0 1.0
CE1 B:HIS692 4.3 25.8 1.0
CD A:ARG596 4.3 33.1 1.0
CZ B:PHE691 4.4 26.9 1.0
O A:HOH1016 4.4 12.5 1.0
N A:ARG596 4.5 26.9 1.0
CD2 B:PHE691 4.5 22.3 1.0
C13 B:XFJ805 4.6 27.2 0.5
CG A:PRO682 4.7 24.7 1.0
C16 B:XFJ805 4.7 27.1 0.5
CD2 B:HIS692 4.7 26.2 1.0
C A:ARG596 5.0 28.1 1.0

Chlorine binding site 2 out of 2 in 3n62

Go back to Chlorine Binding Sites List in 3n62
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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
B:Cl910

b:32.0
occ:1.00
 ZN A:ZN719 2.2 24.3 0.8
O B:HOH920 3.2 9.9 0.5
CB B:ARG596 3.3 24.8 1.0
C12 B:XFJ719 3.4 25.6 0.5
OD2 B:ASP600 3.5 28.0 1.0
N11 B:XFJ719 3.5 25.8 0.5
CB A:SER686 3.6 25.5 1.0
CE2 A:PHE691 3.7 26.1 1.0
OD1 B:ASP600 3.8 28.5 1.0
CA B:ARG596 3.8 25.4 1.0
CG B:ARG596 3.8 29.1 1.0
NE2 A:HIS692 3.8 28.3 1.0
CG B:ASP600 4.0 28.4 1.0
OG A:SER686 4.1 27.4 1.0
CB B:PRO682 4.2 23.8 1.0
CD B:ARG596 4.3 30.4 1.0
CZ A:PHE691 4.3 26.1 1.0
N B:ARG596 4.5 24.4 1.0
CE1 A:HIS692 4.5 25.5 1.0
CD2 A:PHE691 4.5 21.9 1.0
O B:HOH1188 4.5 15.4 1.0
CG B:PRO682 4.7 22.1 1.0
C13 B:XFJ719 4.7 26.3 0.5
C16 B:XFJ719 4.8 27.2 0.5
CD2 A:HIS692 4.8 25.4 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: Fri Jul 11 08:07:52 2025

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