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Zinc 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
Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 3 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 4imu

Go back to Zinc Binding Sites List in 4imu
Zinc binding site 1 out of 3 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 Zinc with other atoms in the Zn 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:Zn805

b:39.0
occ:1.00
 SG A:CYS331 2.2 40.8 1.0
SG A:CYS326 2.4 43.5 1.0
SG B:CYS331 2.4 40.4 1.0
SG B:CYS326 2.4 40.9 1.0
CB B:CYS331 3.2 44.0 1.0
CB A:CYS331 3.2 41.5 1.0
CB A:CYS326 3.4 49.4 1.0
CB B:CYS326 3.5 45.5 1.0
CA B:CYS331 3.6 45.7 1.0
CA A:CYS331 3.6 44.9 1.0
N A:MET332 3.9 43.0 1.0
N B:MET332 3.9 43.7 1.0
N A:GLY333 4.1 41.6 1.0
N B:GLY333 4.2 42.9 1.0
C A:CYS331 4.2 43.9 1.0
C B:CYS331 4.2 45.3 1.0
CA A:GLY333 4.5 40.3 1.0
CA B:GLY333 4.6 41.0 1.0
CA A:CYS326 4.7 52.9 1.0
N A:CYS331 4.8 47.2 1.0
N B:CYS331 4.8 47.7 1.0
CA B:CYS326 4.8 49.6 1.0
C A:MET332 4.9 41.9 1.0
C B:MET332 4.9 44.5 1.0

Zinc binding site 2 out of 3 in 4imu

Go back to Zinc Binding Sites List in 4imu
Zinc binding site 2 out of 3 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 Zinc with other atoms in the Zn 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:Zn806

b:40.2
occ:0.75
 CL A:CL807 2.1 50.2 1.0
O A:HOH901 2.1 26.7 1.0
OD1 A:ASP600 2.2 39.3 1.0
NE2 B:HIS692 2.5 38.2 1.0
CG A:ASP600 2.9 40.9 1.0
OD2 A:ASP600 2.9 39.2 1.0
CD2 B:HIS692 3.1 38.6 1.0
O A:HOH981 3.3 38.7 1.0
CG A:ARG596 3.6 43.0 1.0
CE1 B:HIS692 3.7 37.6 1.0
O A:HOH952 3.9 40.6 1.0
CD A:ARG596 4.0 45.3 1.0
CB A:ARG596 4.3 39.2 1.0
CE2 B:PHE691 4.3 36.7 1.0
CB A:ASP600 4.3 40.1 1.0
CG B:HIS692 4.5 37.0 1.0
CA A:ARG596 4.6 37.4 1.0
CD2 B:PHE691 4.7 34.6 1.0
ND1 B:HIS692 4.7 38.5 1.0
CB B:SER686 4.8 38.6 1.0
OG B:SER686 4.8 41.2 1.0
O A:HOH922 4.9 34.7 1.0

Zinc binding site 3 out of 3 in 4imu

Go back to Zinc Binding Sites List in 4imu
Zinc binding site 3 out of 3 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 Zinc with other atoms in the Zn 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:Zn804

b:42.1
occ:0.75
 CL B:CL805 2.0 51.0 1.0
O B:HOH901 2.2 28.9 1.0
OD1 B:ASP600 2.2 35.5 1.0
NE2 A:HIS692 2.6 38.0 1.0
OD2 B:ASP600 2.8 36.4 1.0
CG B:ASP600 2.8 37.8 1.0
CD2 A:HIS692 3.3 37.0 1.0
O A:HOH978 3.3 33.4 1.0
CE1 A:HIS692 3.7 37.0 1.0
CG B:ARG596 3.8 38.3 1.0
CB B:ARG596 4.2 35.3 1.0
CE2 A:PHE691 4.2 33.7 1.0
CD B:ARG596 4.2 41.1 1.0
CB B:ASP600 4.3 35.8 1.0
CA B:ARG596 4.5 34.8 1.0
CG A:HIS692 4.6 36.9 1.0
CD2 A:PHE691 4.6 31.9 1.0
CB A:SER686 4.7 35.0 1.0
ND1 A:HIS692 4.7 37.9 1.0
O B:HOH1009 5.0 33.6 1.0
OG A:SER686 5.0 39.2 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: Sun Oct 27 00:49:10 2024

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