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Chlorine 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
Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4jse

Go back to Chlorine Binding Sites List in 4jse
Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl807

b:35.3
occ:0.50
 NH2 A:ARG596 1.2 35.5 0.5
CZ A:ARG596 1.8 32.7 0.5
NH1 A:ARG596 2.1 31.2 0.5
ZN A:ZN806 2.1 31.1 0.5
NE A:ARG596 3.0 33.6 0.5
CL A:CL808 3.1 40.8 0.5
O4 A:H4B804 3.2 48.8 1.0
NE A:ARG596 3.3 35.2 0.5
OD1 A:ASP600 3.4 37.9 1.0
O A:HOH1068 3.6 50.9 1.0
CG A:ARG596 3.7 33.5 0.5
CD A:ARG596 3.7 33.2 0.5
O A:HOH986 3.7 38.6 1.0
NE2 B:HIS692 3.8 36.5 1.0
O A:HOH1004 3.9 48.9 1.0
C4 A:H4B804 3.9 46.2 1.0
CD2 B:HIS692 3.9 34.2 1.0
CD A:ARG596 4.2 32.2 0.5
N5 A:H4B804 4.4 39.7 1.0
CZ A:ARG596 4.4 37.9 0.5
C4A A:H4B804 4.4 44.7 1.0
CG A:ASP600 4.5 38.0 1.0
CG A:ARG596 4.6 33.0 0.5
O A:HOH905 4.6 36.1 1.0
CB A:ARG596 4.7 32.3 0.5
NH2 A:ARG596 4.7 38.3 0.5
CE2 B:PHE691 4.7 29.6 1.0
OD2 A:ASP600 4.7 35.6 1.0
N3 A:H4B804 4.8 49.1 1.0
CB A:ARG596 4.8 32.3 0.5

Chlorine binding site 2 out of 4 in 4jse

Go back to Chlorine Binding Sites List in 4jse
Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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:Cl808

b:40.8
occ:0.50
 NE A:ARG596 0.5 33.6 0.5
CZ A:ARG596 1.3 32.7 0.5
CD A:ARG596 1.5 32.2 0.5
ZN A:ZN806 2.0 31.1 0.5
NH1 A:ARG596 2.2 31.2 0.5
NH2 A:ARG596 2.3 35.5 0.5
CG A:ARG596 2.8 33.0 0.5
OD2 A:ASP600 3.0 35.6 1.0
CL A:CL807 3.1 35.3 0.5
CB A:ARG596 3.3 32.3 0.5
OD1 A:ASP600 3.4 37.9 1.0
NE2 B:HIS692 3.4 36.5 1.0
CG A:ARG596 3.5 33.5 0.5
CB A:ARG596 3.5 32.3 0.5
CG A:ASP600 3.6 38.0 1.0
O A:HOH905 3.6 36.1 1.0
OG B:SER686 3.7 34.2 1.0
CA A:ARG596 3.7 33.0 0.5
CB B:SER686 3.7 30.7 1.0
CA A:ARG596 3.7 33.0 0.5
CE2 B:PHE691 3.8 29.6 1.0
CE1 B:HIS692 4.1 33.7 1.0
O A:HOH924 4.1 20.2 1.0
CD A:ARG596 4.3 33.2 0.5
CD2 B:PHE691 4.4 25.9 1.0
CZ B:PHE691 4.5 28.4 1.0
N A:ARG596 4.5 32.7 1.0
CD2 B:HIS692 4.5 34.2 1.0
CB A:PRO682 4.7 27.6 1.0
C A:ARG596 4.9 33.3 1.0
NE A:ARG596 4.9 35.2 0.5
O A:HOH906 5.0 25.5 1.0

Chlorine binding site 3 out of 4 in 4jse

Go back to Chlorine Binding Sites List in 4jse
Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl 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:Cl807

b:45.3
occ:0.50
 NH2 B:ARG596 1.0 33.0 0.5
CZ B:ARG596 1.7 31.4 0.5
ZN B:ZN806 2.1 36.7 0.5
NH1 B:ARG596 2.1 29.0 0.5
NE B:ARG596 2.8 31.6 0.5
O4 B:H4B802 3.1 55.3 1.0
CL B:CL808 3.1 42.2 0.5
O B:HOH983 3.3 32.5 1.0
OD1 B:ASP600 3.4 36.7 1.0
NE B:ARG596 3.5 34.9 0.5
O B:HOH1098 3.7 45.5 1.0
O B:HOH1077 3.7 49.9 1.0
CG B:ARG596 3.8 32.0 0.5
NE2 A:HIS692 3.9 38.5 1.0
C4 B:H4B802 3.9 51.9 1.0
CD B:ARG596 4.0 33.0 0.5
CD2 A:HIS692 4.1 35.4 1.0
CD B:ARG596 4.1 29.4 0.5
CZ B:ARG596 4.4 37.2 0.5
CG B:ASP600 4.4 37.0 1.0
N5 B:H4B802 4.5 47.8 1.0
O B:HOH1129 4.5 32.6 1.0
CG B:ARG596 4.5 30.5 0.5
NH2 B:ARG596 4.5 36.6 0.5
C4A B:H4B802 4.5 50.8 1.0
CB B:ARG596 4.6 30.1 0.5
N3 B:H4B802 4.7 53.8 1.0
CE2 A:PHE691 4.7 32.3 1.0
OD2 B:ASP600 4.7 36.8 1.0
CB B:ARG596 4.7 30.4 0.5

Chlorine binding site 4 out of 4 in 4jse

Go back to Chlorine Binding Sites List in 4jse
Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl808

b:42.2
occ:0.50
 NE B:ARG596 0.6 31.6 0.5
CD B:ARG596 1.3 29.4 0.5
CZ B:ARG596 1.5 31.4 0.5
ZN B:ZN806 2.2 36.7 0.5
NH1 B:ARG596 2.3 29.0 0.5
NH2 B:ARG596 2.6 33.0 0.5
CG B:ARG596 2.6 30.5 0.5
CL B:CL807 3.1 45.3 0.5
OD2 B:ASP600 3.2 36.8 1.0
CB B:ARG596 3.3 30.1 0.5
O B:HOH1129 3.3 32.6 1.0
CB A:SER686 3.5 28.4 1.0
CB B:ARG596 3.6 30.4 0.5
OD1 B:ASP600 3.6 36.7 1.0
OG A:SER686 3.7 31.6 1.0
CG B:ARG596 3.7 32.0 0.5
CA B:ARG596 3.7 31.1 0.5
CA B:ARG596 3.8 31.3 0.5
NE2 A:HIS692 3.8 38.5 1.0
CE2 A:PHE691 3.8 32.3 1.0
CG B:ASP600 3.8 37.0 1.0
CZ A:PHE691 4.4 30.5 1.0
O B:HOH963 4.4 23.9 1.0
CB B:PRO682 4.4 26.7 1.0
CE1 A:HIS692 4.4 36.6 1.0
N B:ARG596 4.4 31.0 1.0
CD2 A:PHE691 4.5 28.6 1.0
CD B:ARG596 4.6 33.0 0.5
CD2 A:HIS692 4.8 35.4 1.0
O B:HOH976 4.8 34.7 1.0
CA A:SER686 4.9 28.1 1.0
CG B:PRO682 4.9 24.3 1.0
C B:ARG596 5.0 31.2 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 Jul 21 17:41:08 2024

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