Zinc in PDB 4jse: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine)

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine):
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jse 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) 49.34 / 1.97
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.740, 110.247, 163.930, 90.00, 90.00, 90.00
R / Rfree (%) 17 / 20.5

Other elements in 4jse:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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 Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) (pdb code 4jse). 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 Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine), PDB code: 4jse:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 4jse

Go back to Zinc Binding Sites List in 4jse
Zinc binding site 1 out of 3 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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 Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn806

b:31.1
occ:0.50
 NH2 A:ARG596 0.9 35.5 0.5
CZ A:ARG596 1.6 32.7 0.5
CL A:CL808 2.0 40.8 0.5
NE A:ARG596 2.0 33.6 0.5
OD1 A:ASP600 2.0 37.9 1.0
CL A:CL807 2.1 35.3 0.5
NE2 B:HIS692 2.2 36.5 1.0
CG A:ASP600 2.7 38.0 1.0
OD2 A:ASP600 2.7 35.6 1.0
NH1 A:ARG596 2.8 31.2 0.5
CD2 B:HIS692 3.1 34.2 1.0
CE1 B:HIS692 3.3 33.7 1.0
CD A:ARG596 3.4 32.2 0.5
CG A:ARG596 3.8 33.5 0.5
O A:HOH986 4.0 38.6 1.0
CB A:ASP600 4.1 37.3 1.0
CG B:HIS692 4.3 31.6 1.0
CG A:ARG596 4.3 33.0 0.5
CB A:ARG596 4.3 32.3 0.5
ND1 B:HIS692 4.4 32.1 1.0
CE2 B:PHE691 4.4 29.6 1.0
CB A:ARG596 4.5 32.3 0.5
CD A:ARG596 4.5 33.2 0.5
CA A:ARG596 4.6 33.0 0.5
NE A:ARG596 4.6 35.2 0.5
CA A:ARG596 4.6 33.0 0.5
CD2 B:PHE691 4.7 25.9 1.0
O A:HOH924 4.8 20.2 1.0
CB B:SER686 4.9 30.7 1.0

Zinc binding site 2 out of 3 in 4jse

Go back to Zinc Binding Sites List in 4jse
Zinc binding site 2 out of 3 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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 Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn809

b:32.1
occ:1.00
 SG A:CYS326 2.3 39.5 1.0
SG A:CYS331 2.4 33.3 1.0
SG B:CYS331 2.4 33.9 1.0
SG B:CYS326 2.4 34.4 1.0
CB A:CYS331 3.2 32.9 1.0
CB B:CYS331 3.3 37.2 1.0
CB A:CYS326 3.3 42.2 1.0
CB B:CYS326 3.5 39.4 1.0
CA A:CYS331 3.6 34.5 1.0
CA B:CYS331 3.6 37.5 1.0
N A:MET332 3.9 33.7 1.0
N B:MET332 4.0 36.0 1.0
N A:GLY333 4.1 32.7 1.0
C A:CYS331 4.1 33.8 1.0
N B:GLY333 4.1 34.2 1.0
C B:CYS331 4.3 37.2 1.0
CA B:GLY333 4.5 34.1 1.0
CA A:GLY333 4.6 31.7 1.0
CA A:CYS326 4.7 43.3 1.0
CA B:CYS326 4.8 40.1 1.0
C A:MET332 4.9 32.7 1.0
N A:CYS331 4.9 36.9 1.0
N B:CYS331 4.9 39.6 1.0
C B:MET332 5.0 34.8 1.0

Zinc binding site 3 out of 3 in 4jse

Go back to Zinc Binding Sites List in 4jse
Zinc binding site 3 out of 3 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-(Pentane-1,5-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 Heme Domain in Complex with 6,6'-(Pentane-1,5-Diyl)Bis(4-Methylpyridin-2-Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn806

b:36.7
occ:0.50
 NH2 B:ARG596 1.2 33.0 0.5
CZ B:ARG596 1.7 31.4 0.5
NE B:ARG596 1.9 31.6 0.5
CL B:CL807 2.1 45.3 0.5
OD1 B:ASP600 2.1 36.7 1.0
CL B:CL808 2.2 42.2 0.5
NE2 A:HIS692 2.4 38.5 1.0
CG B:ASP600 2.7 37.0 1.0
OD2 B:ASP600 2.7 36.8 1.0
NH1 B:ARG596 2.9 29.0 0.5
CD2 A:HIS692 3.2 35.4 1.0
CD B:ARG596 3.3 29.4 0.5
CE1 A:HIS692 3.4 36.6 1.0
O B:HOH983 3.7 32.5 1.0
CG B:ARG596 4.0 32.0 0.5
CB B:ASP600 4.2 35.5 1.0
CG B:ARG596 4.3 30.5 0.5
CB B:ARG596 4.3 30.1 0.5
CG A:HIS692 4.4 33.4 1.0
CE2 A:PHE691 4.4 32.3 1.0
ND1 A:HIS692 4.5 36.4 1.0
CB B:ARG596 4.5 30.4 0.5
CA B:ARG596 4.6 31.1 0.5
CA B:ARG596 4.6 31.3 0.5
CB A:SER686 4.7 28.4 1.0
CD2 A:PHE691 4.7 28.6 1.0
NE B:ARG596 4.8 34.9 0.5
CD B:ARG596 4.9 33.0 0.5
O B:HOH1129 5.0 32.6 1.0
O4 B:H4B802 5.0 55.3 1.0
O B:HOH963 5.0 23.9 1.0

Reference:

Q.Jing, H.Li, J.Fang, L.J.Roman, P.Martasek, T.L.Poulos, R.B.Silverman. In Search of Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase with More Simple Structures. Bioorg.Med.Chem. V. 21 5323 2013.
ISSN: ISSN 0968-0896
PubMed: 23867386
DOI: 10.1016/J.BMC.2013.06.014
Page generated: Sun Oct 27 01:28:56 2024

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