Chlorine in PDB 3oa0: Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca

The structure of Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca, PDB code: 3oa0 was solved by H.M.Holden, J.B.Thoden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.097, 68.320, 164.122, 90.00, 94.51, 90.00
R / Rfree (%)	18.9 / 24.8

The binding sites of Chlorine atom in the Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca (pdb code 3oa0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca, PDB code: 3oa0:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl313 b:23.2 occ:1.00 O B:HOH346 3.3 39.8 1.0 N A:THR52 3.3 18.8 1.0 NZ B:LYS166 3.3 30.8 1.0 N A:GLU53 3.3 18.9 1.0 CG A:GLU53 3.6 27.4 1.0 CA A:PHE51 3.7 18.0 1.0 CE B:LYS166 3.8 36.6 1.0 CB A:PHE51 3.8 16.1 1.0 CD1 A:PHE51 3.9 21.2 1.0 CD B:LYS166 3.9 30.8 1.0 CB A:ALA56 3.9 18.5 1.0 CB A:GLU53 3.9 20.1 1.0 CG2 A:THR52 4.0 13.2 1.0 C A:PHE51 4.0 17.9 1.0 CB A:THR52 4.1 21.0 1.0 CA A:GLU53 4.2 19.9 1.0 CA A:THR52 4.2 18.6 1.0 C A:THR52 4.2 19.0 1.0 CG A:PHE51 4.3 19.9 1.0 O A:GLU53 4.5 21.6 1.0 C A:GLU53 4.9 19.8 1.0 CD A:GLU53 5.0 34.0 1.0 CE1 A:PHE51 5.0 24.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl313 b:20.3 occ:1.00 NZ A:LYS166 3.2 34.8 1.0 N B:THR52 3.3 14.8 1.0 N B:GLU53 3.4 17.6 1.0 CE A:LYS166 3.5 31.2 1.0 CG B:GLU53 3.5 23.7 1.0 CA B:PHE51 3.6 13.1 1.0 CB B:PHE51 3.7 12.0 1.0 CD1 B:PHE51 3.7 19.1 1.0 CB B:GLU53 3.9 12.3 1.0 OG1 B:THR52 3.9 21.0 1.0 CD A:LYS166 3.9 28.5 1.0 C B:PHE51 4.0 14.2 1.0 CB B:ALA56 4.0 19.3 1.0 CA B:GLU53 4.2 12.3 1.0 CG B:PHE51 4.2 19.8 1.0 C B:THR52 4.3 15.2 1.0 CA B:THR52 4.3 12.8 1.0 O B:GLU53 4.4 16.6 1.0 CB B:THR52 4.7 26.9 1.0 C B:GLU53 4.8 16.1 1.0 CE1 B:PHE51 4.8 21.3 1.0 O B:PHE50 4.8 17.3 1.0 CD B:GLU53 4.9 40.8 1.0 N B:PHE51 4.9 14.6 1.0 CG A:LYS166 5.0 25.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl313 b:23.5 occ:1.00 N C:THR52 3.3 16.7 1.0 N C:GLU53 3.3 16.5 1.0 O B:HOH360 3.5 35.0 1.0 CG C:GLU53 3.6 21.6 1.0 NZ D:LYS166 3.6 74.4 1.0 CA C:PHE51 3.6 14.7 1.0 CD1 C:PHE51 3.7 19.0 1.0 CB C:PHE51 3.7 23.8 1.0 CE D:LYS166 3.8 37.1 1.0 OG1 C:THR52 3.8 20.1 1.0 CB C:GLU53 3.8 10.2 1.0 C C:PHE51 3.9 20.2 1.0 CB C:ALA56 4.0 21.0 1.0 CA C:GLU53 4.1 13.8 1.0 C C:THR52 4.2 19.9 1.0 CG C:PHE51 4.2 21.0 1.0 CA C:THR52 4.2 15.4 1.0 O C:GLU53 4.5 17.5 1.0 CG D:LYS166 4.6 58.7 1.0 CB C:THR52 4.6 16.3 1.0 CD D:LYS166 4.7 44.7 1.0 CE1 C:PHE51 4.8 23.4 1.0 O C:HOH390 4.8 33.2 1.0 C C:GLU53 4.8 15.8 1.0 N C:PHE51 5.0 17.2 1.0 O C:PHE50 5.0 21.7 1.0 CD C:GLU53 5.0 30.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Wlba (Wbpb) Dehydrogenase From Thermus Thermophilus in Complex with Nad and Udp-Glcnaca within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl313 b:24.4 occ:1.00 N D:THR52 3.2 18.5 1.0 NZ C:LYS166 3.3 54.5 1.0 N D:GLU53 3.3 15.1 1.0 CG D:GLU53 3.6 24.2 1.0 CA D:PHE51 3.7 11.0 1.0 CD1 D:PHE51 3.8 17.2 1.0 CE C:LYS166 3.8 33.5 1.0 CB D:PHE51 3.9 16.6 1.0 C D:PHE51 3.9 19.0 1.0 OG1 D:THR52 3.9 24.2 1.0 CB D:GLU53 4.0 18.5 1.0 CB D:ALA56 4.0 17.9 1.0 CD C:LYS166 4.1 29.6 1.0 CA D:THR52 4.2 16.5 1.0 C D:THR52 4.2 19.9 1.0 CA D:GLU53 4.2 13.3 1.0 CG D:PHE51 4.3 19.2 1.0 O D:GLU53 4.5 16.7 1.0 CB D:THR52 4.7 18.1 1.0 O D:HOH370 4.7 43.4 1.0 CE1 D:PHE51 4.8 21.9 1.0 C D:GLU53 4.9 15.4 1.0 O D:PHE50 4.9 15.1 1.0 CD D:GLU53 5.0 27.4 1.0

J.B.Thoden, H.M.Holden. Structural and Functional Studies of Wlba: A Dehydrogenase Involved in the Biosynthesis of 2,3-Diacetamido-2,3-Dideoxy-D-Mannuronic Acid . Biochemistry V. 49 7939 2010.
ISSN: ISSN 0006-2960
PubMed: 20690587
DOI: 10.1021/BI101103S