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Chlorine in PDB 3n61: Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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/M336V 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/M336V 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: 3n61 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) 38.49 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.840, 110.500, 164.260, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / 21.3

Other elements in 3n61:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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 3n61). 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 D597N/M336V 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: 3n61:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3n61

Go back to Chlorine Binding Sites List in 3n61
Chlorine binding site 1 out of 4 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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:43.8
occ:1.00
 ZN A:ZN901 2.0 33.3 0.7
O A:HOH1087 2.6 26.1 1.0
CL A:CL911 3.1 43.3 1.0
O4 A:H4B760 3.3 48.7 1.0
OD1 A:ASP600 3.4 36.2 1.0
CD A:ARG596 3.6 39.3 1.0
O A:HOH1149 3.6 29.7 1.0
NE2 B:HIS692 3.8 31.9 1.0
CG A:ARG596 3.9 36.3 1.0
CD2 B:HIS692 3.9 33.1 1.0
C4 A:H4B760 3.9 45.6 1.0
O A:HOH1174 4.0 36.5 1.0
O A:HOH1005 4.1 53.7 1.0
N5 A:H4B760 4.3 41.4 1.0
C4A A:H4B760 4.4 43.9 1.0
CG A:ASP600 4.5 37.7 1.0
CE2 B:PHE691 4.6 28.0 1.0
OD2 A:ASP600 4.7 36.5 1.0
N3 A:H4B760 4.7 47.7 1.0
CB A:ARG596 4.8 31.0 1.0
NE A:ARG596 4.9 44.5 1.0

Chlorine binding site 2 out of 4 in 3n61

Go back to Chlorine Binding Sites List in 3n61
Chlorine binding site 2 out of 4 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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/M336V 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:Cl911

b:43.3
occ:1.00
 ZN A:ZN901 2.1 33.3 0.7
O A:HOH1087 2.4 26.1 1.0
CL A:CL910 3.1 43.8 1.0
OD2 A:ASP600 3.2 36.5 1.0
CB A:ARG596 3.2 31.0 1.0
OD1 A:ASP600 3.5 36.2 1.0
CG A:ARG596 3.5 36.3 1.0
OG B:SER686 3.5 33.7 1.0
CA A:ARG596 3.6 31.9 1.0
CB B:SER686 3.7 30.2 1.0
NE2 B:HIS692 3.7 31.9 1.0
CG A:ASP600 3.7 37.7 1.0
CE2 B:PHE691 3.9 28.0 1.0
O A:HOH1081 4.0 27.8 1.0
CD A:ARG596 4.1 39.3 1.0
O B:HOH1180 4.2 14.7 1.0
N A:ARG596 4.3 31.3 1.0
CE1 B:HIS692 4.4 32.7 1.0
CB A:PRO682 4.5 26.9 1.0
CZ B:PHE691 4.5 28.1 1.0
CD2 B:PHE691 4.6 24.8 1.0
CD2 B:HIS692 4.7 33.1 1.0
C A:ARG596 4.8 32.9 1.0
C A:VAL595 4.9 32.1 1.0
CG A:PRO682 4.9 26.8 1.0
CG1 A:VAL595 5.0 31.2 1.0

Chlorine binding site 3 out of 4 in 3n61

Go back to Chlorine Binding Sites List in 3n61
Chlorine binding site 3 out of 4 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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 3 of Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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:48.7
occ:1.00
 ZN B:ZN901 2.1 38.3 0.7
O B:HOH1231 2.5 27.5 1.0
CL B:CL911 3.3 44.3 1.0
O4 B:H4B760 3.3 38.0 1.0
O B:HOH1246 3.4 25.9 1.0
OD1 B:ASP600 3.5 31.0 1.0
CD B:ARG596 3.6 39.9 1.0
CG B:ARG596 3.9 36.4 1.0
C4 B:H4B760 4.0 38.5 1.0
NE2 A:HIS692 4.1 32.1 1.0
CD2 A:HIS692 4.1 30.0 1.0
CG B:ASP600 4.5 32.6 1.0
N5 B:H4B760 4.6 37.2 1.0
C4A B:H4B760 4.6 38.2 1.0
CE2 A:PHE691 4.7 29.1 1.0
N3 B:H4B760 4.7 42.4 1.0
CB B:ARG596 4.7 29.9 1.0
OD2 B:ASP600 4.8 33.3 1.0
O B:HOH1213 4.9 19.4 1.0
NE B:ARG596 4.9 44.8 1.0

Chlorine binding site 4 out of 4 in 3n61

Go back to Chlorine Binding Sites List in 3n61
Chlorine binding site 4 out of 4 in the Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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 4 of Structure of Neuronal Nitric Oxide Synthase D597N/M336V 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:Cl911

b:44.3
occ:1.00
 ZN B:ZN901 2.2 38.3 0.7
O B:HOH1231 2.3 27.5 1.0
CB B:ARG596 3.2 29.9 1.0
CL B:CL910 3.3 48.7 1.0
OD2 B:ASP600 3.4 33.3 1.0
O B:HOH1213 3.5 19.4 1.0
CG B:ARG596 3.6 36.4 1.0
CB A:SER686 3.6 27.3 1.0
CA B:ARG596 3.6 31.0 1.0
OD1 B:ASP600 3.8 31.0 1.0
OG A:SER686 3.9 31.2 1.0
CE2 A:PHE691 3.9 29.1 1.0
CG B:ASP600 4.0 32.6 1.0
NE2 A:HIS692 4.0 32.1 1.0
CD B:ARG596 4.1 39.9 1.0
N B:ARG596 4.3 29.3 1.0
CB B:PRO682 4.3 24.8 1.0
O B:HOH1235 4.4 11.3 1.0
CZ A:PHE691 4.5 26.4 1.0
CD2 A:PHE691 4.6 25.9 1.0
CG B:PRO682 4.8 24.4 1.0
CE1 A:HIS692 4.8 31.0 1.0
C B:ARG596 4.9 30.3 1.0
CD2 A:HIS692 4.9 30.0 1.0
NH1 B:ARG596 5.0 48.0 1.0
C B:VAL595 5.0 29.6 1.0
CG1 B:VAL595 5.0 26.9 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 08:07:19 2025

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