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

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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 Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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 Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-1,3-Phenylene)Bis(Ethane-2,1-Diyl)) Bis(4-Methylpyridin-2-Amine), PDB code: 4ims 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 / 2.15
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.845, 110.418, 164.106, 90.00, 90.00, 90.00
R / Rfree (%) 18.3 / 23.5

Other elements in 4ims:

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

Chlorine binding site 1 out of 4 in 4ims

Go back to Chlorine Binding Sites List in 4ims
Chlorine binding site 1 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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 Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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:Cl806

b:49.9
occ:1.00
 ZN A:ZN805 2.1 40.1 0.8
O A:HOH989 2.8 46.5 1.0
C23 A:12S802 3.1 71.6 1.0
O A:HOH901 3.4 30.2 1.0
C22 A:12S802 3.4 72.8 1.0
CD A:ARG596 3.5 44.8 1.0
C24 A:12S802 3.6 65.1 1.0
OD1 A:ASP600 3.6 44.8 1.0
O A:HOH961 3.7 42.1 1.0
C28 A:12S802 3.8 74.0 1.0
NE2 B:HIS692 3.8 50.4 1.0
CG A:ARG596 3.9 43.9 1.0
CD2 B:HIS692 4.0 47.9 1.0
C27 A:12S802 4.1 68.9 1.0
N21 A:12S802 4.1 65.4 1.0
C25 A:12S802 4.3 58.9 1.0
C26 A:12S802 4.5 66.4 1.0
CE2 B:PHE691 4.6 42.4 1.0
CG A:ASP600 4.6 44.0 1.0
C29 A:12S802 4.8 84.8 1.0
CB A:ARG596 4.8 43.8 1.0
NE A:ARG596 4.8 52.8 1.0
OD2 A:ASP600 4.8 44.2 1.0

Chlorine binding site 2 out of 4 in 4ims

Go back to Chlorine Binding Sites List in 4ims
Chlorine binding site 2 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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 Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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:58.5
occ:1.00
 OH A:TYR588 3.0 37.0 1.0
OD2 A:ASP597 3.1 42.0 1.0
NE2 A:GLN478 3.5 46.0 1.0
OD1 A:ASP597 3.6 43.2 1.0
CE2 A:TYR588 3.6 34.3 1.0
NH2 A:ARG596 3.6 59.5 1.0
O A:HOH987 3.7 50.8 1.0
CG A:ASP597 3.7 41.0 1.0
N10 A:12S802 3.8 83.8 1.0
CZ A:TYR588 3.8 33.8 1.0
OE1 A:GLN478 4.1 48.3 1.0
OH A:TYR562 4.1 46.1 1.0
CD A:GLN478 4.3 45.5 1.0
NE A:ARG596 4.4 52.8 1.0
CZ A:ARG596 4.5 59.1 1.0
NE1 A:TRP561 4.5 36.0 1.0
CZ2 A:TRP561 4.7 37.1 1.0
O A:GLU592 4.8 46.6 1.0
CD2 A:TYR588 4.9 35.0 1.0
CE2 A:TRP561 5.0 36.6 1.0

Chlorine binding site 3 out of 4 in 4ims

Go back to Chlorine Binding Sites List in 4ims
Chlorine binding site 3 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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 Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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:53.0
occ:1.00
 ZN B:ZN804 2.1 43.3 0.8
O B:HOH901 2.9 31.4 1.0
O B:HOH1008 3.0 43.5 1.0
C23 B:12S802 3.1 53.3 1.0
C22 B:12S802 3.5 56.4 1.0
CD B:ARG596 3.6 45.8 1.0
OD1 B:ASP600 3.6 48.3 1.0
C24 B:12S802 3.6 56.5 1.0
NE2 A:HIS692 3.8 46.1 1.0
C28 B:12S802 3.9 65.0 1.0
CD2 A:HIS692 4.0 44.0 1.0
CG B:ARG596 4.1 44.4 1.0
C27 B:12S802 4.1 55.8 1.0
N21 B:12S802 4.1 58.0 1.0
C25 B:12S802 4.3 45.7 1.0
CE2 A:PHE691 4.4 38.6 1.0
C26 B:12S802 4.5 53.0 1.0
CG B:ASP600 4.6 44.4 1.0
CB B:ARG596 4.7 42.6 1.0
OD2 B:ASP600 4.8 45.1 1.0
NE B:ARG596 4.9 47.9 1.0

Chlorine binding site 4 out of 4 in 4ims

Go back to Chlorine Binding Sites List in 4ims
Chlorine binding site 4 out of 4 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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 Heme Domain in Complex with 6,6'-((5-(3-Aminopropyl)-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:56.9
occ:1.00
 OD2 B:ASP597 2.9 45.6 1.0
OH B:TYR588 3.0 35.9 1.0
N10 B:12S802 3.0 65.9 1.0
O B:HOH972 3.2 57.0 1.0
CE2 B:TYR588 3.5 33.3 1.0
OD1 B:ASP597 3.6 44.8 1.0
NE2 B:GLN478 3.6 37.3 1.0
NH2 B:ARG596 3.6 43.8 1.0
CG B:ASP597 3.6 41.2 1.0
C9 B:12S802 3.7 74.3 1.0
CZ B:TYR588 3.7 32.3 1.0
OH B:TYR562 4.0 35.4 1.0
OE1 B:GLN478 4.1 41.6 1.0
CD B:GLN478 4.3 39.1 1.0
NE B:ARG596 4.3 47.9 1.0
CZ B:ARG596 4.4 52.6 1.0
NE1 B:TRP561 4.6 33.5 1.0
CZ2 B:TRP561 4.7 30.3 1.0
CD2 B:TYR588 4.8 33.9 1.0
C2 B:12S802 4.8 77.9 1.0
CB B:GLU592 4.9 32.8 1.0
O B:GLU592 4.9 33.2 1.0
C8 B:12S802 5.0 88.0 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 Jul 21 16:52:49 2024

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