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Chlorine in PDB 3n5w: Structure of Neuronal Nitric Oxide Synthase 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 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 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 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: 3n5w 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) 38.11 / 1.73
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.340, 111.210, 164.820, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 20.5

Other elements in 3n5w:

The structure of Structure of Neuronal Nitric Oxide Synthase 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 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 3n5w). 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 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: 3n5w:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 3n5w

Go back to Chlorine Binding Sites List in 3n5w
Chlorine binding site 1 out of 2 in the Structure of Neuronal Nitric Oxide Synthase 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 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:27.1
occ:1.00
 ZN A:ZN901 2.2 22.6 0.8
N11 A:XFJ805 3.2 28.1 1.0
C12 A:XFJ805 3.3 29.3 1.0
OD2 A:ASP600 3.5 25.6 1.0
OD1 A:ASP600 3.6 24.4 1.0
O A:HOH1124 3.6 35.4 1.0
NE2 B:HIS692 3.7 23.7 1.0
CB A:ARG596 3.7 25.2 1.0
CB B:SER686 3.7 25.8 1.0
CE2 B:PHE691 3.8 24.9 1.0
CG A:ARG596 3.8 26.7 1.0
CA A:ARG596 3.8 25.9 1.0
CG A:ASP600 4.0 27.5 1.0
CB A:PRO682 4.1 23.7 1.0
OG B:SER686 4.2 27.5 1.0
CE1 B:HIS692 4.3 24.4 1.0
CZ B:PHE691 4.4 23.2 1.0
CD2 B:PHE691 4.5 22.3 1.0
O A:HOH1018 4.5 20.6 1.0
N A:ARG596 4.5 24.6 1.0
C16 A:XFJ805 4.5 31.5 1.0
CD A:ARG596 4.6 29.2 1.0
CG A:PRO682 4.6 23.6 1.0
C13 A:XFJ805 4.6 29.8 1.0
CD2 B:HIS692 4.8 26.7 1.0
CG1 A:VAL595 5.0 24.4 1.0

Chlorine binding site 2 out of 2 in 3n5w

Go back to Chlorine Binding Sites List in 3n5w
Chlorine binding site 2 out of 2 in the Structure of Neuronal Nitric Oxide Synthase 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 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:25.9
occ:1.00
 ZN A:ZN719 2.2 19.9 0.8
C12 B:XFJ805 3.4 28.2 1.0
N11 B:XFJ805 3.4 25.8 1.0
O B:HOH1411 3.5 31.5 1.0
OD2 B:ASP600 3.5 23.2 1.0
NE2 A:HIS692 3.7 23.6 1.0
OD1 B:ASP600 3.7 23.5 1.0
CB A:SER686 3.7 22.5 1.0
CB B:ARG596 3.7 22.2 1.0
CE2 A:PHE691 3.7 20.9 1.0
CG B:ARG596 3.7 23.6 1.0
CA B:ARG596 3.9 22.1 1.0
CG B:ASP600 4.0 23.7 1.0
CB B:PRO682 4.1 22.9 1.0
OG A:SER686 4.2 22.5 1.0
CE1 A:HIS692 4.2 22.4 1.0
CZ A:PHE691 4.4 20.5 1.0
CD2 A:PHE691 4.4 20.6 1.0
O B:HOH1324 4.5 16.4 1.0
N B:ARG596 4.5 21.9 1.0
CG B:PRO682 4.6 21.3 1.0
CD B:ARG596 4.6 24.4 1.0
C16 B:XFJ805 4.7 27.8 1.0
C13 B:XFJ805 4.7 28.4 1.0
CD2 A:HIS692 4.8 23.2 1.0
CG1 B:VAL595 5.0 21.8 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: Sun Jul 21 00:37:13 2024

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