Chlorine in PDB 4dc3: Adenosine Kinase From Schistosoma Mansoni in Complex with 2- Fluoroadenosine

All present enzymatic activity of Adenosine Kinase From Schistosoma Mansoni in Complex with 2- Fluoroadenosine:
2.7.1.20;

The structure of Adenosine Kinase From Schistosoma Mansoni in Complex with 2- Fluoroadenosine, PDB code: 4dc3 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)	47.61 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	59.350, 179.390, 79.740, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 22.9

The structure of Adenosine Kinase From Schistosoma Mansoni in Complex with 2- Fluoroadenosine also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Adenosine Kinase From Schistosoma Mansoni in Complex with 2- Fluoroadenosine (pdb code 4dc3). 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 2- Fluoroadenosine, PDB code: 4dc3:
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 2- Fluoroadenosine


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 2- Fluoroadenosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:27.5 occ:1.00 O A:HOH569 3.1 16.2 1.0 OG1 A:THR66 3.1 21.5 1.0 N A:ASN14 3.1 25.4 1.0 N A:THR66 3.4 23.0 1.0 C2 A:ADN401 3.4 19.1 1.0 CB A:THR66 3.5 20.6 1.0 CA A:GLY13 3.6 22.8 1.0 C A:GLY13 3.9 27.8 1.0 N A:ALA65 3.9 24.4 1.0 CG2 A:VAL170 4.0 22.6 1.0 N3 A:ADN401 4.0 23.1 1.0 CA A:THR66 4.1 17.6 1.0 CB A:ALA65 4.1 20.7 1.0 CB A:ALA167 4.1 19.6 1.0 CA A:ASN14 4.1 23.4 1.0 CB A:ASN14 4.1 23.4 1.0 CG A:ASN14 4.2 28.8 1.0 CB A:PHE169 4.2 18.7 1.0 ND2 A:ASN14 4.3 23.4 1.0 O A:ASN14 4.3 23.6 1.0 CA A:ALA65 4.3 22.3 1.0 C A:ALA65 4.3 21.7 1.0 N1 A:ADN401 4.4 22.8 1.0 C A:ASN14 4.6 23.6 1.0 C A:GLY64 4.7 16.5 1.0 OD1 A:ASN14 4.8 26.9 1.0 CD1 A:PHE169 4.8 17.3 1.0 N A:GLY13 4.9 22.8 1.0 CG2 A:THR66 4.9 18.6 1.0 N A:VAL170 5.0 22.8 1.0 CA A:GLY64 5.0 18.3 1.0

Chlorine binding site 2 out of 2 in the Adenosine Kinase From Schistosoma Mansoni in Complex with 2- Fluoroadenosine


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 2- Fluoroadenosine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:27.6 occ:1.00 F B:2FA401 2.4 37.8 1.0 OG1 B:THR66 2.9 31.3 1.0 N B:ASN14 3.1 33.9 1.0 O B:HOH502 3.1 22.9 1.0 N B:THR66 3.3 19.6 1.0 CB B:THR66 3.4 27.0 1.0 CA B:GLY13 3.5 35.8 1.0 C2 B:2FA401 3.6 25.9 1.0 C B:GLY13 3.8 35.2 1.0 CG2 B:VAL170 4.0 28.0 1.0 CA B:THR66 4.0 28.5 1.0 N B:ALA65 4.0 31.3 1.0 CA B:ASN14 4.1 29.3 1.0 CB B:ASN14 4.1 28.2 1.0 CG B:ASN14 4.1 25.7 1.0 CB B:PHE169 4.1 27.4 1.0 ND2 B:ASN14 4.2 23.8 1.0 CB B:ALA65 4.2 18.2 1.0 N3 B:2FA401 4.3 18.4 1.0 O B:ASN14 4.3 27.6 1.0 C B:ALA65 4.3 25.5 1.0 CB B:ALA167 4.3 22.0 1.0 CA B:ALA65 4.4 27.3 1.0 N1 B:2FA401 4.5 27.8 1.0 C B:ASN14 4.6 28.9 1.0 OD1 B:ASN14 4.6 25.9 1.0 C B:GLY64 4.7 17.9 1.0 CD1 B:PHE169 4.8 17.8 1.0 N B:GLY13 4.8 36.2 1.0 CG2 B:THR66 4.8 22.3 1.0 N B:VAL170 4.8 20.6 1.0 N B:LEU67 4.9 27.8 1.0 CG B:PHE169 5.0 24.2 1.0 O B:GLY13 5.0 35.8 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