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Chlorine 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
Zinc (Zn) 3 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 3n65

Go back to Chlorine Binding Sites List in 3n65
Chlorine binding site 1 out of 2 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 Chlorine with other atoms in the Cl 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:Cl910

b:29.1
occ:1.00
 ZN A:ZN901 2.1 22.1 0.8
N11 B:XFJ805 3.2 7.0 0.7
C12 B:XFJ805 3.3 14.0 0.7
OD2 A:ASP600 3.5 26.0 1.0
OD1 A:ASP600 3.6 27.5 1.0
NE2 B:HIS692 3.6 25.8 1.0
CB B:SER686 3.6 24.5 1.0
CB A:ARG596 3.7 25.0 1.0
CE2 B:PHE691 3.7 24.4 1.0
CG A:ARG596 3.8 28.7 1.0
CA A:ARG596 3.8 25.1 1.0
CG A:ASP600 3.9 28.9 1.0
OG B:SER686 4.0 27.2 1.0
O A:HOH1154 4.2 36.7 1.0
CB A:PRO682 4.2 21.1 1.0
CE1 B:HIS692 4.3 24.9 1.0
CZ B:PHE691 4.4 24.0 1.0
CD2 B:PHE691 4.4 20.6 1.0
O A:HOH1028 4.4 12.6 1.0
N A:ARG596 4.5 23.4 1.0
C16 B:XFJ805 4.5 15.6 0.7
CD A:ARG596 4.6 31.3 1.0
C13 B:XFJ805 4.6 18.1 0.7
CD2 B:HIS692 4.7 26.7 1.0
CG A:PRO682 4.7 21.2 1.0
CG1 A:VAL595 4.9 22.4 1.0

Chlorine binding site 2 out of 2 in 3n65

Go back to Chlorine Binding Sites List in 3n65
Chlorine binding site 2 out of 2 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 Chlorine with other atoms in the Cl 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
B:Cl910

b:31.1
occ:1.00
 ZN A:ZN719 2.1 23.7 0.8
O B:HOH1644 3.3 34.3 1.0
C12 B:XFJ719 3.4 20.1 0.7
N11 B:XFJ719 3.4 14.1 0.7
OD2 B:ASP600 3.5 26.0 1.0
CB B:ARG596 3.5 21.4 1.0
CB A:SER686 3.6 21.9 1.0
OD1 B:ASP600 3.7 26.6 1.0
CA B:ARG596 3.7 21.3 1.0
CG B:ARG596 3.8 24.5 1.0
CE2 A:PHE691 3.8 22.7 1.0
NE2 A:HIS692 3.8 26.4 1.0
CG B:ASP600 3.9 25.2 1.0
OG A:SER686 4.0 23.5 1.0
CB B:PRO682 4.2 19.4 1.0
CZ A:PHE691 4.4 20.8 1.0
N B:ARG596 4.4 20.0 1.0
O B:HOH1332 4.4 13.0 1.0
CE1 A:HIS692 4.5 26.2 1.0
CD2 A:PHE691 4.5 18.2 1.0
CD B:ARG596 4.6 28.5 1.0
CG B:PRO682 4.7 17.8 1.0
C13 B:XFJ719 4.7 22.6 0.7
C16 B:XFJ719 4.7 22.1 0.7
CD2 A:HIS692 4.8 24.5 1.0
CG1 B:VAL595 4.9 18.9 1.0
CA A:SER686 4.9 21.3 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: Fri Jul 11 08:08:22 2025

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