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Chlorine in PDB 4imu: Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 4imu was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.03
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.908, 110.223, 163.855, 90.00, 90.00, 90.00
R / Rfree (%) 18.4 / 22.5

Other elements in 4imu:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine) (pdb code 4imu). 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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl))Bis(4- Methylpyridin-2-Amine), PDB code: 4imu:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4imu

Go back to Chlorine Binding Sites List in 4imu
Chlorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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:Cl807

b:50.2
occ:1.00
 ZN A:ZN806 2.1 40.2 0.8
O A:HOH981 2.7 38.7 1.0
O A:HOH901 3.2 26.7 1.0
O4 A:H4B802 3.3 56.9 1.0
CD A:ARG596 3.3 45.3 1.0
OD1 A:ASP600 3.6 39.3 1.0
O A:HOH952 3.7 40.6 1.0
CG A:ARG596 3.8 43.0 1.0
C4 A:H4B802 3.9 56.3 1.0
CD2 B:HIS692 4.1 38.6 1.0
NE2 B:HIS692 4.1 38.2 1.0
N5 A:H4B802 4.2 53.6 1.0
C4A A:H4B802 4.3 55.3 1.0
CE2 B:PHE691 4.5 36.7 1.0
NE A:ARG596 4.7 46.7 1.0
CG A:ASP600 4.7 40.9 1.0
N3 A:H4B802 4.7 59.3 1.0
CB A:ARG596 4.7 39.2 1.0
OD2 A:ASP600 4.9 39.2 1.0

Chlorine binding site 2 out of 4 in 4imu

Go back to Chlorine Binding Sites List in 4imu
Chlorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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:Cl808

b:58.9
occ:1.00
 OH A:TYR588 3.0 34.7 1.0
OD2 A:ASP597 3.0 35.9 1.0
N18 A:1ET803 3.1 67.1 1.0
O A:HOH1028 3.4 46.4 1.0
NH2 A:ARG596 3.4 48.4 1.0
NE2 A:GLN478 3.5 43.5 1.0
OD1 A:ASP597 3.5 37.7 1.0
CE2 A:TYR588 3.6 31.5 1.0
CG A:ASP597 3.7 36.9 1.0
CZ A:TYR588 3.8 32.8 1.0
C12 A:1ET803 3.8 69.9 1.0
OH A:TYR562 4.0 35.5 1.0
OE1 A:GLN478 4.1 42.9 1.0
C17 A:1ET803 4.2 74.1 1.0
CD A:GLN478 4.2 43.1 1.0
CZ A:ARG596 4.4 46.7 1.0
C13 A:1ET803 4.5 74.0 1.0
NE A:ARG596 4.5 46.7 1.0
NE1 A:TRP561 4.6 32.5 1.0
CZ2 A:TRP561 4.6 34.9 1.0
O A:GLU592 4.8 37.0 1.0
C11 A:1ET803 4.8 69.3 1.0
C09 A:1ET803 4.9 55.9 1.0
CD2 A:TYR588 4.9 31.0 1.0
CE2 A:TRP561 5.0 34.7 1.0
CZ A:TYR562 5.0 37.2 1.0

Chlorine binding site 3 out of 4 in 4imu

Go back to Chlorine Binding Sites List in 4imu
Chlorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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:Cl805

b:51.0
occ:1.00
 ZN B:ZN804 2.0 42.1 0.8
O A:HOH978 2.7 33.4 1.0
O B:HOH901 3.2 28.9 1.0
O4 A:H4B809 3.3 51.4 1.0
OD1 B:ASP600 3.5 35.5 1.0
CD B:ARG596 3.5 41.1 1.0
C4 A:H4B809 3.8 53.6 1.0
CG B:ARG596 3.9 38.3 1.0
NE2 A:HIS692 4.0 38.0 1.0
CD2 A:HIS692 4.1 37.0 1.0
C4A A:H4B809 4.4 51.2 1.0
N5 A:H4B809 4.4 50.9 1.0
CE2 A:PHE691 4.5 33.7 1.0
N3 A:H4B809 4.5 57.5 1.0
CG B:ASP600 4.5 37.8 1.0
CB B:ARG596 4.6 35.3 1.0
OD2 B:ASP600 4.7 36.4 1.0
NE B:ARG596 4.8 45.3 1.0

Chlorine binding site 4 out of 4 in 4imu

Go back to Chlorine Binding Sites List in 4imu
Chlorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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 Rat Neuronal Nitric Oxide Synthase in Complex with 6,6'- ((5-(Aminomethyl)-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:Cl806

b:51.7
occ:1.00
 OD2 B:ASP597 2.8 33.6 1.0
OH B:TYR588 2.9 30.5 1.0
O B:HOH1069 3.1 40.0 1.0
N18 B:1ET802 3.2 58.0 1.0
OD1 B:ASP597 3.4 33.4 1.0
CE2 B:TYR588 3.4 29.8 1.0
CG B:ASP597 3.5 33.1 1.0
NH2 B:ARG596 3.6 43.0 1.0
CZ B:TYR588 3.6 29.2 1.0
NE2 B:GLN478 3.7 42.5 1.0
OH B:TYR562 3.9 30.1 1.0
C12 B:1ET802 3.9 64.3 1.0
OE1 B:GLN478 4.1 40.1 1.0
C17 B:1ET802 4.2 63.6 1.0
CD B:GLN478 4.4 41.7 1.0
NE1 B:TRP561 4.4 28.8 1.0
NE B:ARG596 4.4 45.3 1.0
CZ B:ARG596 4.4 47.2 1.0
C13 B:1ET802 4.5 66.3 1.0
CZ2 B:TRP561 4.6 28.2 1.0
CD2 B:TYR588 4.7 28.6 1.0
O B:GLU592 4.7 31.3 1.0
CE2 B:TRP561 4.8 28.9 1.0
CB B:GLU592 4.9 27.0 1.0
CZ B:TYR562 4.9 29.8 1.0
C11 B:1ET802 4.9 61.8 1.0
C09 B:1ET802 5.0 52.4 1.0
CE1 B:TYR588 5.0 28.7 1.0
CB B:ASP597 5.0 32.4 1.0

Reference:

H.Huang, H.Li, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. Structure-Guided Design of Selective Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem. V. 56 3024 2013.
ISSN: ISSN 0022-2623
PubMed: 23451760
DOI: 10.1021/JM4000984
Page generated: Sat Dec 12 10:46:21 2020

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