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Chlorine in PDB 3n66: Structure of Neuronal Nitric Oxide Synthase S602H Mutant 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 S602H Mutant 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 S602H Mutant 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 S602H Mutant 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: 3n66 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) 45.52 / 1.78
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.889, 110.631, 164.048, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.6

Other elements in 3n66:

The structure of Structure of Neuronal Nitric Oxide Synthase S602H Mutant 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
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'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine) (pdb code 3n66). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 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'-(5-Amino-1,3-Phenylene)Bis(Ethane-2,1- Diyl))Bis(4-Methylpyridin-2-Amine), PDB code: 3n66:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3n66

Go back to Chlorine Binding Sites List in 3n66
Chlorine binding site 1 out of 4 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant 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 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'-(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:Cl910

b:33.3
occ:1.00
 ZN A:ZN901 2.1 25.3 0.8
O B:HOH1372 3.1 14.1 1.0
O A:HOH1067 3.1 26.7 1.0
N12 A:XFN800 3.4 34.6 1.0
OD1 A:ASP600 3.4 30.8 1.0
NE2 B:HIS692 3.5 29.5 1.0
C13 A:XFN800 3.6 31.4 1.0
CD A:ARG596 3.6 30.4 1.0
C09 A:XFN800 3.7 32.7 1.0
O A:HOH1076 3.7 20.0 1.0
CD2 B:HIS692 3.8 28.9 1.0
CG A:ARG596 3.9 31.1 1.0
O A:HOH1146 3.9 36.4 1.0
C11 A:XFN800 4.0 34.6 1.0
C14 A:XFN800 4.3 30.9 1.0
N17 A:XFN800 4.4 38.9 1.0
CG A:ASP600 4.5 31.8 1.0
C08 A:XFN800 4.6 34.9 1.0
CE2 B:PHE691 4.6 26.1 1.0
CB A:ARG596 4.6 26.7 1.0
C16 A:XFN800 4.7 30.4 1.0
CE1 B:HIS692 4.7 28.2 1.0
OD2 A:ASP600 4.7 30.9 1.0
C15 A:XFN800 4.8 29.7 1.0
NE A:ARG596 4.9 33.5 1.0

Chlorine binding site 2 out of 4 in 3n66

Go back to Chlorine Binding Sites List in 3n66
Chlorine binding site 2 out of 4 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant 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 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'-(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:Cl930

b:35.1
occ:1.00
 OD2 A:ASP597 3.1 28.4 1.0
OH A:TYR588 3.1 27.8 1.0
O A:HOH1080 3.2 25.9 1.0
NE2 A:GLN478 3.4 31.0 1.0
O A:HOH1032 3.4 23.0 1.0
OD1 A:ASP597 3.5 31.5 1.0
NH2 A:ARG596 3.6 32.7 1.0
CE2 A:TYR588 3.7 24.4 1.0
CG A:ASP597 3.7 29.4 1.0
CZ A:TYR588 3.9 24.9 1.0
NE A:ARG596 4.0 33.5 1.0
OH A:TYR562 4.1 29.9 1.0
OE1 A:GLN478 4.1 33.9 1.0
CD A:GLN478 4.2 31.2 1.0
CZ A:ARG596 4.3 32.6 1.0
C03 A:XFN800 4.3 36.1 1.0
NE1 A:TRP561 4.8 27.3 1.0
C04 A:XFN800 4.8 35.8 1.0
C02 A:XFN800 4.8 36.9 1.0
CZ2 A:TRP561 4.9 29.4 1.0
O A:GLU592 4.9 26.5 1.0
C07 A:XFN800 4.9 33.8 1.0
OE1 A:GLU592 4.9 26.0 1.0
CD2 A:TYR588 4.9 24.2 1.0
N02 A:XFN800 5.0 35.4 1.0

Chlorine binding site 3 out of 4 in 3n66

Go back to Chlorine Binding Sites List in 3n66
Chlorine binding site 3 out of 4 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant 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 Chlorine with other atoms in the Cl binding site number 3 of Structure of Neuronal Nitric Oxide Synthase S602H Mutant 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
B:Cl910

b:31.5
occ:1.00
 ZN A:ZN719 2.2 23.5 0.8
O A:HOH1126 3.3 15.5 1.0
N40 B:XFN800 3.4 31.1 1.0
O B:HOH1384 3.4 32.7 1.0
O B:HOH1366 3.4 20.5 1.0
OD1 B:ASP600 3.5 28.9 1.0
C35 B:XFN800 3.5 28.2 1.0
NE2 A:HIS692 3.6 29.0 1.0
O B:HOH1237 3.6 23.5 1.0
CD B:ARG596 3.6 28.1 1.0
C34 B:XFN800 3.7 31.3 1.0
CD2 A:HIS692 3.8 27.1 1.0
CG B:ARG596 3.9 26.5 1.0
C39 B:XFN800 4.0 31.8 1.0
O B:HOH1411 4.0 36.7 1.0
C36 B:XFN800 4.3 26.8 1.0
N41 B:XFN800 4.5 31.2 1.0
CG B:ASP600 4.5 27.0 1.0
CE2 A:PHE691 4.6 24.3 1.0
C07 B:XFN800 4.6 33.0 1.0
C38 B:XFN800 4.6 26.5 1.0
C37 B:XFN800 4.8 27.5 1.0
CB B:ARG596 4.8 24.2 1.0
OD2 B:ASP600 4.8 28.6 1.0
CE1 A:HIS692 4.8 27.4 1.0
NE2 B:HIS602 5.0 36.9 1.0
NE B:ARG596 5.0 29.5 1.0

Chlorine binding site 4 out of 4 in 3n66

Go back to Chlorine Binding Sites List in 3n66
Chlorine binding site 4 out of 4 in the Structure of Neuronal Nitric Oxide Synthase S602H Mutant 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 Chlorine with other atoms in the Cl binding site number 4 of Structure of Neuronal Nitric Oxide Synthase S602H Mutant 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
B:Cl930

b:29.3
occ:1.00
 OH B:TYR588 3.0 23.9 1.0
OD2 B:ASP597 3.1 26.7 1.0
O B:HOH1296 3.2 26.9 1.0
O B:HOH1294 3.4 20.9 1.0
NE2 B:GLN478 3.4 24.3 1.0
NH2 B:ARG596 3.5 29.2 1.0
OD1 B:ASP597 3.5 26.5 1.0
CE2 B:TYR588 3.6 22.6 1.0
CG B:ASP597 3.7 26.9 1.0
CZ B:TYR588 3.8 23.5 1.0
NE B:ARG596 4.1 29.5 1.0
OH B:TYR562 4.1 26.5 1.0
OE1 B:GLN478 4.1 24.9 1.0
CD B:GLN478 4.2 23.8 1.0
CZ B:ARG596 4.3 28.0 1.0
C01 B:XFN800 4.4 32.9 1.0
NE1 B:TRP561 4.8 23.4 1.0
C02 B:XFN800 4.9 32.9 1.0
CD2 B:TYR588 4.9 23.0 1.0
C06 B:XFN800 4.9 32.9 1.0
O B:GLU592 4.9 21.5 1.0
OE1 B:GLU592 4.9 23.6 1.0
CZ2 B:TRP561 4.9 23.6 1.0
CB B:GLU592 5.0 20.7 1.0
N02 B:XFN800 5.0 32.8 1.0
C08 B:XFN800 5.0 29.3 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 08:08:53 2025

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