Chlorine in PDB 3vas: Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation

All present enzymatic activity of Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation:
2.7.1.20;

The structure of Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation, PDB code: 3vas was solved by L.Romanello, F.R.Bachega, R.C.Garatt, R.Demarco, J.Brandao-Neto, H.M.Pereira, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	90.06 / 2.26
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	58.970, 180.120, 79.270, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.2

The binding sites of Chlorine atom in the Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation (pdb code 3vas). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation, PDB code: 3vas:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:19.2 occ:1.00 OG1 A:THR66 3.0 17.8 1.0 N A:ASN14 3.2 20.3 1.0 O A:HOH503 3.3 19.2 1.0 N A:THR66 3.3 15.7 1.0 C2 A:ADN401 3.3 16.8 1.0 CB A:THR66 3.5 18.8 1.0 CA A:GLY13 3.8 24.2 1.0 CG2 A:VAL170 3.8 17.4 1.0 N A:ALA65 4.0 19.7 1.0 CA A:THR66 4.0 17.2 1.0 C A:GLY13 4.0 25.5 1.0 N3 A:ADN401 4.0 17.3 1.0 ND2 A:ASN14 4.1 16.7 1.0 CB A:PHE169 4.1 19.1 1.0 CB A:ASN14 4.2 17.4 1.0 CG A:ASN14 4.2 19.2 1.0 CA A:ASN14 4.2 18.8 1.0 CB A:ALA167 4.2 20.6 1.0 CB A:ALA65 4.3 12.9 1.0 O A:ASN14 4.3 18.6 1.0 N1 A:ADN401 4.3 15.9 1.0 C A:ALA65 4.3 16.8 1.0 CA A:ALA65 4.4 19.8 1.0 C A:ASN14 4.6 18.6 1.0 C A:GLY64 4.7 15.0 1.0 CD1 A:PHE169 4.7 19.3 1.0 OD1 A:ASN14 4.8 20.5 1.0 CG2 A:THR66 4.9 15.8 1.0 N A:VAL170 4.9 17.4 1.0 CG A:PHE169 4.9 22.1 1.0

Chlorine binding site 2 out of 2 in the Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Adenosine Kinase From Schistosoma Mansoni in Complex with Adenosine in Occluded Loop Conformation within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:21.1 occ:1.00 O B:HOH502 3.0 19.3 1.0 OG1 B:THR66 3.1 15.4 1.0 N B:ASN14 3.2 19.9 1.0 C2 B:ADN401 3.3 20.1 1.0 N B:THR66 3.4 16.1 1.0 CB B:THR66 3.6 16.5 1.0 CA B:GLY13 3.8 20.2 1.0 CG2 B:VAL170 3.8 16.8 1.0 N B:ALA65 3.9 18.8 1.0 N3 B:ADN401 4.0 21.8 1.0 CB B:ASN14 4.0 18.2 1.0 C B:GLY13 4.0 20.7 1.0 CB B:ALA167 4.1 15.6 1.0 CA B:THR66 4.1 15.2 1.0 CA B:ASN14 4.1 19.3 1.0 ND2 B:ASN14 4.2 18.2 1.0 CG B:ASN14 4.2 21.4 1.0 CB B:ALA65 4.2 17.3 1.0 O B:ASN14 4.3 18.1 1.0 N1 B:ADN401 4.3 19.6 1.0 C B:ALA65 4.3 16.6 1.0 CA B:ALA65 4.3 19.1 1.0 CB B:PHE169 4.3 16.5 1.0 C B:ASN14 4.6 17.8 1.0 C B:GLY64 4.6 12.3 1.0 OD1 B:ASN14 4.9 23.3 1.0 CD1 B:PHE169 4.9 17.8 1.0 CG2 B:THR66 5.0 16.4 1.0 CA B:GLY64 5.0 15.8 1.0

L.Romanello, J.F.Bachega, A.Cassago, J.Brandao-Neto, R.Demarco, R.C.Garratt, H.D.Pereira. Adenosine Kinase From Schistosoma Mansoni: Structural Basis For the Differential Incorporation of Nucleoside Analogues. Acta Crystallogr.,Sect.D V. 69 126 2013.
ISSN: ISSN 0907-4449
PubMed: 23275171
DOI: 10.1107/S0907444912044800