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Chlorine in PDB 3n60: Structure of Neuronal Nitric Oxide Synthase 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 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 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 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: 3n60 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) 37.63 / 1.98
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.860, 111.170, 164.020, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.2

Other elements in 3n60:

The structure of Structure of Neuronal Nitric Oxide Synthase 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 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 3n60). 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 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: 3n60:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3n60

Go back to Chlorine Binding Sites List in 3n60
Chlorine binding site 1 out of 4 in the Structure of Neuronal Nitric Oxide Synthase 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 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:45.5
occ:1.00
 ZN A:ZN901 2.0 35.7 0.8
O A:HOH1031 2.9 30.6 1.0
O A:HOH1118 3.0 12.8 1.0
OD1 A:ASP600 3.4 47.9 1.0
N12 A:XFN800 3.4 45.3 1.0
CD A:ARG596 3.5 46.2 1.0
NE2 B:HIS692 3.5 38.3 1.0
C13 A:XFN800 3.5 43.1 1.0
C09 A:XFN800 3.7 45.0 1.0
O A:HOH1071 3.7 25.6 1.0
CG A:ARG596 3.7 44.9 1.0
CD2 B:HIS692 3.8 38.4 1.0
C11 A:XFN800 3.9 45.5 1.0
O A:HOH1124 4.0 36.9 1.0
C14 A:XFN800 4.3 39.6 1.0
CG A:ASP600 4.4 51.0 1.0
N17 A:XFN800 4.4 47.6 1.0
C08 A:XFN800 4.5 43.1 1.0
CE2 B:PHE691 4.6 42.3 1.0
C16 A:XFN800 4.6 43.0 1.0
CB A:ARG596 4.6 43.6 1.0
OD2 A:ASP600 4.7 53.3 1.0
CE1 B:HIS692 4.7 38.5 1.0
C15 A:XFN800 4.8 41.0 1.0
NE A:ARG596 4.9 47.6 1.0

Chlorine binding site 2 out of 4 in 3n60

Go back to Chlorine Binding Sites List in 3n60
Chlorine binding site 2 out of 4 in the Structure of Neuronal Nitric Oxide Synthase 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 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:49.7
occ:1.00
 OH A:TYR588 3.1 41.1 1.0
OD2 A:ASP597 3.2 45.4 1.0
O A:HOH1050 3.2 27.2 1.0
O A:HOH1058 3.3 30.0 1.0
NE2 A:GLN478 3.4 40.6 1.0
NH2 A:ARG596 3.4 47.6 1.0
OD1 A:ASP597 3.6 49.6 1.0
CE2 A:TYR588 3.7 37.7 1.0
CG A:ASP597 3.8 47.8 1.0
CZ A:TYR588 3.9 38.4 1.0
NE A:ARG596 4.1 47.6 1.0
OE1 A:GLN478 4.1 46.5 1.0
CD A:GLN478 4.2 45.0 1.0
OH A:TYR562 4.2 43.4 1.0
CZ A:ARG596 4.2 46.7 1.0
C03 A:XFN800 4.3 47.2 1.0
NE1 A:TRP561 4.7 42.8 1.0
C04 A:XFN800 4.8 47.2 1.0
C02 A:XFN800 4.8 47.6 1.0
C07 A:XFN800 4.9 42.8 1.0
CZ2 A:TRP561 4.9 43.6 1.0
N02 A:XFN800 4.9 45.7 1.0
CD2 A:TYR588 5.0 36.7 1.0

Chlorine binding site 3 out of 4 in 3n60

Go back to Chlorine Binding Sites List in 3n60
Chlorine binding site 3 out of 4 in the Structure of Neuronal Nitric Oxide Synthase 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 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:45.7
occ:1.00
 ZN A:ZN719 2.2 35.0 0.8
O A:HOH1119 2.9 12.6 1.0
O B:HOH1192 3.0 23.2 1.0
N12 B:XFN800 3.3 42.1 1.0
C13 B:XFN800 3.5 39.6 1.0
CD B:ARG596 3.5 43.1 1.0
OD1 B:ASP600 3.6 43.5 1.0
NE2 A:HIS692 3.6 43.4 1.0
C09 B:XFN800 3.7 41.4 1.0
O B:HOH1168 3.7 32.0 1.0
CD2 A:HIS692 3.8 40.0 1.0
CG B:ARG596 3.9 41.1 1.0
C11 B:XFN800 3.9 43.1 1.0
O B:HOH1272 4.2 32.9 1.0
C14 B:XFN800 4.3 39.6 1.0
N17 B:XFN800 4.4 40.9 1.0
CE2 A:PHE691 4.5 38.3 1.0
C16 B:XFN800 4.6 41.4 1.0
C08 B:XFN800 4.6 42.5 1.0
CG B:ASP600 4.6 43.2 1.0
CB B:ARG596 4.6 38.4 1.0
C15 B:XFN800 4.7 41.3 1.0
NE B:ARG596 4.9 42.7 1.0
CE1 A:HIS692 4.9 41.4 1.0
OD2 B:ASP600 4.9 43.2 1.0

Chlorine binding site 4 out of 4 in 3n60

Go back to Chlorine Binding Sites List in 3n60
Chlorine binding site 4 out of 4 in the Structure of Neuronal Nitric Oxide Synthase 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 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:50.1
occ:1.00
 OD2 B:ASP597 3.1 40.3 1.0
OH B:TYR588 3.1 35.6 1.0
O B:HOH1186 3.3 35.0 1.0
O B:HOH1221 3.4 30.8 1.0
NH2 B:ARG596 3.5 42.2 1.0
NE2 B:GLN478 3.5 35.9 1.0
OD1 B:ASP597 3.5 42.5 1.0
CE2 B:TYR588 3.6 33.9 1.0
CG B:ASP597 3.7 41.9 1.0
CZ B:TYR588 3.8 35.5 1.0
OE1 B:GLN478 4.0 41.3 1.0
OH B:TYR562 4.1 37.2 1.0
NE B:ARG596 4.1 42.7 1.0
CD B:GLN478 4.2 38.4 1.0
CZ B:ARG596 4.3 45.6 1.0
C03 B:XFN800 4.5 44.5 1.0
CD2 B:TYR588 4.8 35.6 1.0
O B:GLU592 4.9 37.0 1.0
C04 B:XFN800 4.9 44.0 1.0
OE1 B:GLU592 4.9 35.5 1.0
CB B:GLU592 5.0 34.4 1.0
C02 B:XFN800 5.0 45.1 1.0
NE1 B:TRP561 5.0 36.4 1.0
CZ2 B:TRP561 5.0 37.1 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: Sat Dec 12 09:56:35 2020

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