Chlorine in PDB 4xpa: X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE

The structure of X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE, PDB code: 4xpa was solved by P.Aravind, K.Wang, E.Gouaux, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.17 / 2.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	96.339, 140.125, 165.018, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 25.5

The structure of X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE (pdb code 4xpa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE, PDB code: 4xpa:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:90.4 occ:1.00 CL1 A:42J703 0.0 90.4 1.0 C6 A:42J703 1.8 81.0 1.0 C5 A:42J703 2.8 82.0 1.0 C7 A:42J703 2.8 74.9 1.0 CL A:42J703 3.2 87.4 1.0 CA A:GLY425 3.5 69.6 1.0 CD2 A:PHE325 3.5 80.6 1.0 C4 A:42J703 4.1 78.0 1.0 CB A:VAL120 4.1 70.7 1.0 C2 A:42J703 4.1 72.2 1.0 CG A:PHE325 4.1 87.2 1.0 CA A:ALA117 4.1 73.6 1.0 CE2 A:PHE325 4.1 81.8 1.0 CB A:ALA117 4.1 71.6 1.0 CG1 A:VAL120 4.1 67.2 1.0 CB A:PHE325 4.2 83.3 1.0 N A:GLY425 4.3 69.2 1.0 O A:ALA117 4.3 78.0 1.0 CG2 A:VAL327 4.5 71.9 1.0 CG2 A:VAL120 4.5 63.9 1.0 C3 A:42J703 4.6 79.3 1.0 CE1 A:PHE43 4.6 66.8 1.0 C A:GLY425 4.6 75.3 1.0 C A:ALA117 4.7 80.1 1.0 O A:SER421 4.9 75.9 1.0

Chlorine binding site 2 out of 3 in the X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl703 b:87.4 occ:1.00 CL A:42J703 0.0 87.4 1.0 C5 A:42J703 1.8 82.0 1.0 C6 A:42J703 2.8 81.0 1.0 C4 A:42J703 2.8 78.0 1.0 CL1 A:42J703 3.2 90.4 1.0 OD1 A:ASP121 3.3 80.8 1.0 CG1 A:VAL120 3.7 67.2 1.0 O A:SER421 3.7 75.9 1.0 CA A:SER422 3.9 69.8 1.0 CB A:TYR124 4.0 77.3 1.0 C3 A:42J703 4.1 79.3 1.0 C7 A:42J703 4.1 74.9 1.0 CG A:ASP121 4.2 91.6 1.0 CG A:TYR124 4.2 73.0 1.0 C A:SER421 4.3 70.1 1.0 CB A:VAL120 4.3 70.7 1.0 CA A:GLY425 4.3 69.6 1.0 CD2 A:TYR124 4.4 65.0 1.0 N A:SER422 4.4 73.3 1.0 C A:VAL120 4.5 77.4 1.0 N A:ASP121 4.5 78.4 1.0 O A:VAL120 4.5 80.1 1.0 C2 A:42J703 4.6 72.2 1.0 CB A:SER422 4.6 77.7 1.0 CA A:ASP121 4.6 82.1 1.0 O A:SER422 4.7 79.0 1.0 N A:GLY425 4.7 69.2 1.0 C A:SER422 4.8 75.7 1.0 OG A:SER422 4.8 86.2 1.0 OD2 A:ASP121 4.9 97.7 1.0 CD1 A:TYR124 5.0 78.0 1.0

Chlorine binding site 3 out of 3 in the X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Drosophila Dopamine Transporter Bound to 3, 4DICHLOROPHENETHYLAMINE within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl704 b:71.1 occ:1.00 OG A:SER356 2.8 69.0 1.0 OG A:SER320 2.9 68.8 1.0 OH A:TYR69 3.1 71.2 1.0 NE2 A:GLN316 3.3 73.7 1.0 CB A:SER320 3.4 69.8 1.0 CB A:SER356 3.5 70.2 1.0 ND2 A:ASN49 3.9 78.1 1.0 CD1 A:PHE53 4.0 67.4 1.0 CZ A:TYR69 4.0 77.3 1.0 CE1 A:TYR69 4.0 79.8 1.0 CB A:PHE53 4.1 64.0 1.0 CD A:GLN316 4.1 76.3 1.0 CG A:PHE53 4.2 67.4 1.0 CG A:GLN316 4.2 70.6 1.0 O A:HOH805 4.3 79.3 1.0 ND2 A:ASN352 4.4 70.7 1.0 NA A:NA705 4.7 73.7 1.0 CA A:ASN49 4.8 70.6 1.0 CE1 A:PHE53 4.8 73.8 1.0 CA A:SER353 4.8 62.3 1.0 CG A:ASN49 4.8 71.5 1.0 CA A:SER320 4.8 75.7 1.0 O A:ASN352 4.9 78.8 1.0 CA A:SER356 5.0 69.4 1.0 OD1 A:ASN352 5.0 71.7 1.0 O A:GLN316 5.0 76.1 1.0

K.H.Wang, A.Penmatsa, E.Gouaux. Neurotransmitter and Psychostimulant Recognition By the Dopamine Transporter. Nature 2015.
ISSN: ESSN 1476-4687
PubMed: 25970245
DOI: 10.1038/NATURE14431