Chlorine in PDB 3q12: Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate.

All present enzymatic activity of Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate.:
6.3.2.1;

The structure of Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate., PDB code: 3q12 was solved by J.Osipiuk, N.Maltseva, K.Kwon, W.F.Anderson, A.Joachimiak, Center Forstructural Genomics Of Infectious Diseases (Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.69 / 1.58
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.730, 77.054, 98.757, 100.67, 95.33, 94.43
R / Rfree (%)	15 / 19.5

The binding sites of Chlorine atom in the Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate. (pdb code 3q12). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate., PDB code: 3q12:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl285 b:19.4 occ:1.00 NH2 A:ARG189 3.2 19.8 0.5 NE2 A:GLN61 3.3 12.6 1.0 NH2 A:ARG123 3.3 16.9 1.0 NH1 A:ARG123 3.4 15.5 1.0 NH2 A:ARG189 3.4 17.6 0.5 CE1 A:HIS126 3.4 15.7 1.0 O A:HOH704 3.6 25.1 1.0 NH1 A:ARG189 3.7 18.4 0.5 CZ A:ARG123 3.8 15.5 1.0 CE A:MET30 3.8 17.8 1.0 ND1 A:HIS126 3.9 14.2 1.0 CZ A:ARG189 3.9 19.1 0.5 CG A:GLN61 4.1 12.7 1.0 CD A:GLN61 4.2 12.5 1.0 O A:GLN61 4.4 15.1 1.0 CZ A:PHE62 4.4 18.6 1.0 NE2 A:HIS126 4.5 15.3 1.0 CZ A:ARG189 4.5 18.0 0.5 CE1 A:PHE62 4.6 18.5 1.0 CE2 A:PHE62 4.7 14.7 1.0 NE A:ARG189 4.8 17.6 0.5 CB A:GLN61 4.9 12.5 1.0 CD1 A:PHE62 4.9 15.3 1.0

Chlorine binding site 2 out of 2 in the Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pantoate-Beta-Alanine Ligase From Yersinia Pestis in Complex with Pantoate. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl285 b:22.9 occ:1.00 O C:HOH1028 2.9 50.4 1.0 NH2 C:ARG123 3.3 20.2 1.0 OE1 C:GLN61 3.3 18.0 1.0 NH2 C:ARG189 3.3 29.7 1.0 NH1 C:ARG123 3.4 18.9 1.0 CE1 C:HIS126 3.5 18.2 1.0 O C:HOH798 3.6 32.8 1.0 CZ C:ARG123 3.8 20.0 1.0 CE C:MET30 3.9 18.3 1.0 ND1 C:HIS126 3.9 18.7 1.0 CD C:GLN61 4.1 14.6 1.0 CG C:GLN61 4.2 14.9 1.0 CZ C:PHE62 4.3 21.0 1.0 O C:GLN61 4.3 19.0 1.0 CZ C:ARG189 4.4 31.1 1.0 CE1 C:PHE62 4.4 20.2 1.0 NE2 C:HIS126 4.5 18.4 1.0 NE C:ARG189 4.6 31.4 1.0 CE2 C:PHE62 4.7 19.5 1.0 CD1 C:PHE62 4.7 19.4 1.0 SD C:MET30 5.0 17.9 1.0

J.Osipiuk, N.Maltseva, K.Kwon, W.F.Anderson, A.Joachimiak. Pantoate-Beta-Alanine Ligase From Yersinia Pestis. To Be Published.