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Chlorine in PDB 3n64: Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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 D597N 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 D597N 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: 3n64 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) 39.08 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.762, 110.210, 164.163, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 21.7

Other elements in 3n64:

The structure of Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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 3n64). 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 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: 3n64:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3n64

Go back to Chlorine Binding Sites List in 3n64
Chlorine binding site 1 out of 4 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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:35.3
occ:1.00
 ZN A:ZN901 2.1 23.7 0.7
O A:HOH1098 2.9 25.7 1.0
O B:HOH1336 3.2 16.4 1.0
N40 A:XFN800 3.3 32.1 1.0
OD1 A:ASP600 3.4 31.8 1.0
NE2 B:HIS692 3.5 31.1 1.0
CD A:ARG596 3.5 32.5 1.0
C35 A:XFN800 3.5 29.2 1.0
CD2 B:HIS692 3.7 30.9 1.0
CG A:ARG596 3.7 31.9 1.0
C34 A:XFN800 3.7 31.6 1.0
O A:HOH1087 3.8 24.4 1.0
C39 A:XFN800 3.9 31.6 1.0
O A:HOH1119 4.0 35.1 1.0
C36 A:XFN800 4.2 27.9 1.0
N41 A:XFN800 4.4 36.1 1.0
C07 A:XFN800 4.4 32.3 1.0
CG A:ASP600 4.5 33.7 1.0
CE2 B:PHE691 4.5 26.0 1.0
C38 A:XFN800 4.6 28.6 1.0
CB A:ARG596 4.6 29.2 1.0
C37 A:XFN800 4.7 26.6 1.0
OD2 A:ASP600 4.7 34.5 1.0
CE1 B:HIS692 4.7 30.2 1.0
NE A:ARG596 4.9 33.3 1.0

Chlorine binding site 2 out of 4 in 3n64

Go back to Chlorine Binding Sites List in 3n64
Chlorine binding site 2 out of 4 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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:32.8
occ:1.00
 O A:HOH1062 3.0 23.8 1.0
OH A:TYR588 3.1 26.9 1.0
NE2 A:GLN478 3.3 32.8 1.0
O A:HOH1047 3.3 23.1 1.0
ND2 A:ASN597 3.3 29.0 1.0
NH2 A:ARG596 3.5 31.1 1.0
OD1 A:ASN597 3.7 32.1 1.0
CE2 A:TYR588 3.8 25.1 1.0
CG A:ASN597 3.9 31.2 1.0
CZ A:TYR588 3.9 25.4 1.0
OE1 A:GLN478 4.0 33.3 1.0
C01 A:XFN800 4.1 35.1 1.0
CD A:GLN478 4.1 31.9 1.0
NE A:ARG596 4.1 33.3 1.0
OH A:TYR562 4.1 29.9 1.0
CZ A:ARG596 4.3 33.8 1.0
C06 A:XFN800 4.6 35.3 1.0
C02 A:XFN800 4.6 35.4 1.0
C08 A:XFN800 4.6 34.7 1.0
N02 A:XFN800 4.8 36.3 1.0
NE1 A:TRP561 4.9 25.7 1.0

Chlorine binding site 3 out of 4 in 3n64

Go back to Chlorine Binding Sites List in 3n64
Chlorine binding site 3 out of 4 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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:29.8
occ:1.00
 OH B:TYR588 3.1 23.8 1.0
O B:HOH1256 3.2 29.1 1.0
O B:HOH1259 3.2 23.5 1.0
NE2 B:GLN478 3.2 22.3 1.0
ND2 B:ASN597 3.3 27.0 1.0
NH2 B:ARG596 3.4 28.7 1.0
CE2 B:TYR588 3.7 24.5 1.0
OD1 B:ASN597 3.7 28.6 1.0
CZ B:TYR588 3.9 23.7 1.0
CG B:ASN597 4.0 28.8 1.0
OE1 B:GLN478 4.0 25.6 1.0
CD B:GLN478 4.0 24.8 1.0
OH B:TYR562 4.1 25.1 1.0
NE B:ARG596 4.1 30.1 1.0
C03 B:XFN800 4.1 32.9 1.0
CZ B:ARG596 4.2 29.1 1.0
C04 B:XFN800 4.6 32.1 1.0
C07 B:XFN800 4.6 29.3 1.0
C02 B:XFN800 4.7 32.8 1.0
N02 B:XFN800 4.8 34.5 1.0
CD2 B:TYR588 4.9 23.8 1.0
OE1 B:GLU592 5.0 23.9 1.0

Chlorine binding site 4 out of 4 in 3n64

Go back to Chlorine Binding Sites List in 3n64
Chlorine binding site 4 out of 4 in the Structure of Neuronal Nitric Oxide Synthase D597N 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 D597N 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:34.0
occ:1.00
 ZN A:ZN719 2.1 24.5 0.7
O B:HOH1314 3.1 21.8 1.0
O A:HOH1121 3.1 15.0 1.0
N12 B:XFN800 3.3 31.8 1.0
OD1 B:ASP600 3.4 30.3 1.0
C13 B:XFN800 3.5 29.7 1.0
NE2 A:HIS692 3.5 31.6 1.0
CD B:ARG596 3.6 28.7 1.0
C09 B:XFN800 3.7 32.3 1.0
O B:HOH1215 3.7 22.2 1.0
CD2 A:HIS692 3.8 28.5 1.0
CG B:ARG596 3.9 28.9 1.0
C11 B:XFN800 3.9 31.8 1.0
O B:HOH1165 4.0 34.0 1.0
C14 B:XFN800 4.2 28.9 1.0
CG B:ASP600 4.5 30.2 1.0
N17 B:XFN800 4.5 31.0 1.0
CE2 A:PHE691 4.5 27.8 1.0
C16 B:XFN800 4.6 27.3 1.0
C08 B:XFN800 4.7 33.0 1.0
CB B:ARG596 4.7 26.7 1.0
C15 B:XFN800 4.7 28.2 1.0
OD2 B:ASP600 4.7 29.7 1.0
CE1 A:HIS692 4.8 28.8 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 00:39:30 2024

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