Chlorine in PDB 6ucw: Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K

All present enzymatic activity of Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K:
5.3.3.1;

The structure of Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K, PDB code: 6ucw was solved by F.Yabukarski, D.Herschlag, J.T.Biel, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.72 / 1.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.849, 73.437, 95.989, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 17.3

The structure of Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K (pdb code 6ucw). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K, PDB code: 6ucw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:19.6 occ:0.78 HH12 A:ARG75 2.2 13.1 0.6 HH12 A:ARG75 2.4 13.0 0.4 HH22 A:ARG75 2.4 9.9 0.6 HH22 A:ARG75 2.5 17.3 0.4 HG1 B:THR71 2.5 14.4 0.3 O B:HOH333 2.6 17.5 0.3 HA3 A:GLY72 2.7 16.0 0.9 HG1 B:THR71 2.7 21.3 0.3 HA3 A:GLY72 2.7 15.6 0.1 O B:HOH361 2.8 23.0 1.0 HD2 A:PRO73 2.8 16.5 0.2 OG1 B:THR71 2.9 17.7 0.3 HD2 A:PRO73 2.9 16.5 0.5 O B:HOH333 3.0 15.7 0.4 HG1 B:THR71 3.0 15.0 0.4 NH1 A:ARG75 3.0 10.9 0.6 HB2 B:PRO85 3.1 13.0 1.0 OG1 B:THR71 3.2 12.0 0.3 NH2 A:ARG75 3.2 8.2 0.6 NH1 A:ARG75 3.2 10.9 0.4 NH2 A:ARG75 3.2 14.4 0.4 HD2 A:PRO73 3.2 14.8 0.3 HG3 A:PRO85 3.3 13.2 0.2 OG1 B:THR71 3.4 12.5 0.4 HG3 A:PRO85 3.4 14.0 0.6 HB B:THR71 3.4 17.7 0.3 HG3 A:PRO85 3.5 11.3 0.2 CZ A:ARG75 3.5 9.5 0.6 HB B:THR71 3.5 15.8 0.4 CA A:GLY72 3.6 13.3 0.9 CA A:GLY72 3.7 13.0 0.1 HH11 A:ARG75 3.7 13.1 0.6 CZ A:ARG75 3.7 10.1 0.4 CB B:THR71 3.7 14.8 0.3 O B:HOH333 3.7 22.5 0.2 CD A:PRO73 3.8 13.7 0.2 HB B:THR71 3.8 15.2 0.3 HA2 A:GLY72 3.8 15.6 0.1 CD A:PRO73 3.9 13.7 0.5 HH11 A:ARG75 3.9 13.0 0.4 HA2 A:GLY72 3.9 16.0 0.9 HH21 A:ARG75 3.9 9.9 0.6 CB B:PRO85 3.9 10.8 1.0 HH21 A:ARG75 3.9 17.3 0.4 CD A:PRO73 3.9 12.3 0.3 HD3 A:PRO73 4.0 14.8 0.3 CB B:THR71 4.0 13.2 0.4 HB3 B:PRO85 4.0 13.0 1.0 HG2 A:PRO85 4.0 14.0 0.6 CB B:THR71 4.1 12.7 0.3 HG2 A:PRO85 4.1 13.2 0.2 HG2 A:PRO85 4.1 11.3 0.2 CG A:PRO85 4.1 11.7 0.6 CG A:PRO85 4.1 11.0 0.2 O A:THR71 4.2 13.5 0.5 HG21 B:THR71 4.2 21.1 0.3 CG A:PRO85 4.2 9.4 0.2 HD3 A:PRO73 4.2 16.5 0.2 HD3 A:PRO73 4.3 16.5 0.5 C A:GLY72 4.3 11.4 0.9 O B:THR71 4.3 15.2 0.4 N A:PRO73 4.3 13.5 0.3 HG21 B:THR71 4.4 18.1 0.3 HG2 A:PRO73 4.4 17.2 0.2 N A:PRO73 4.4 11.6 0.5 O A:THR71 4.5 11.9 0.5 N A:PRO73 4.5 12.4 0.2 C A:GLY72 4.5 12.3 0.1 N A:GLY72 4.5 11.7 0.9 N A:GLY72 4.5 12.2 0.1 CG2 B:THR71 4.5 17.6 0.3 HG2 B:PRO85 4.6 13.6 1.0 HG2 A:PRO73 4.6 20.9 0.5 O B:THR71 4.6 13.7 0.3 CG A:PRO73 4.7 14.4 0.2 HB3 B:ASP100 4.7 14.3 0.3 C A:THR71 4.7 14.7 0.5 HG21 B:THR71 4.7 16.5 0.4 CG B:PRO85 4.7 11.3 1.0 CG2 B:THR71 4.8 15.1 0.3 HG3 B:PRO85 4.8 13.6 1.0 NE A:ARG75 4.8 10.1 0.6 C A:THR71 4.8 11.2 0.5 CG A:PRO73 4.8 17.4 0.5 C B:THR71 4.9 13.2 0.3 HB3 B:ASP100 4.9 14.9 0.5 CA B:THR71 4.9 12.0 0.3 C B:THR71 4.9 12.6 0.4 CG2 B:THR71 5.0 13.8 0.4 HB2 A:PRO85 5.0 11.0 0.6

Chlorine binding site 2 out of 2 in the Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Multi-Conformer Model of Apo Ketosteroid Isomerase From Pseudomonas Putida (Pksi) at 250 K within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:19.6 occ:0.77 HH12 B:ARG75 2.2 14.2 0.5 HG1 A:THR71 2.3 15.8 0.5 HH22 B:ARG75 2.3 12.6 0.5 HH12 B:ARG75 2.4 13.8 0.5 HH22 B:ARG75 2.5 14.6 0.5 HA3 B:GLY72 2.6 14.7 0.3 O B:HOH373 2.7 24.9 0.5 HA3 B:GLY72 2.7 16.0 0.3 HA3 B:GLY72 2.8 15.5 0.4 HG1 A:THR71 2.8 13.9 0.5 O B:HOH361 2.9 23.0 1.0 O A:HOH323 2.9 21.6 0.5 OG1 A:THR71 2.9 13.2 0.5 HD2 B:PRO73 3.0 17.0 0.4 NH1 B:ARG75 3.0 11.9 0.5 HD2 B:PRO73 3.0 17.7 0.6 HB2 A:PRO85 3.0 13.0 0.2 NH2 B:ARG75 3.1 10.5 0.5 HB2 A:PRO85 3.1 11.7 0.2 HB2 A:PRO85 3.2 11.0 0.6 NH1 B:ARG75 3.2 11.5 0.5 OG1 A:THR71 3.2 11.6 0.5 NH2 B:ARG75 3.3 12.1 0.5 HB A:THR71 3.4 17.9 0.5 HG3 B:PRO85 3.4 13.6 1.0 O B:HOH373 3.4 32.0 0.5 CZ B:ARG75 3.5 11.9 0.5 HB A:THR71 3.5 13.5 0.5 CA B:GLY72 3.5 12.2 0.3 CA B:GLY72 3.6 13.3 0.3 CB A:THR71 3.6 14.9 0.5 HH11 B:ARG75 3.7 14.2 0.5 CA B:GLY72 3.7 12.9 0.4 CZ B:ARG75 3.7 8.7 0.5 O A:HOH323 3.7 26.8 0.5 HG21 A:THR71 3.7 19.6 0.5 HA2 B:GLY72 3.8 14.7 0.3 HH21 B:ARG75 3.8 12.6 0.5 HH11 B:ARG75 3.9 13.8 0.5 HA2 B:GLY72 3.9 16.0 0.3 CB A:PRO85 3.9 10.8 0.2 CD B:PRO73 3.9 14.2 0.4 CD B:PRO73 3.9 14.7 0.6 CB A:THR71 3.9 11.2 0.5 HA2 B:GLY72 3.9 15.5 0.4 CB A:PRO85 4.0 9.7 0.2 HH21 B:ARG75 4.0 14.6 0.5 CB A:PRO85 4.0 9.2 0.6 HG2 B:PRO85 4.0 13.6 1.0 HB3 A:PRO85 4.1 13.0 0.2 HB3 A:PRO85 4.1 11.7 0.2 HB3 A:PRO85 4.1 11.0 0.6 O B:THR71 4.1 15.2 0.4 CG B:PRO85 4.1 11.3 1.0 CG2 A:THR71 4.2 16.4 0.5 O B:THR71 4.3 13.7 0.3 HD3 B:PRO73 4.3 17.0 0.4 C B:GLY72 4.3 12.1 0.3 HG2 A:PRO85 4.3 11.3 0.2 O A:THR71 4.4 13.5 0.5 C B:GLY72 4.4 11.7 0.4 N B:PRO73 4.4 12.4 0.6 N B:GLY72 4.4 13.1 0.3 HD3 B:PRO73 4.4 17.7 0.6 N B:GLY72 4.4 10.6 0.3 HG2 B:PRO73 4.5 21.8 0.6 O B:THR71 4.5 13.6 0.3 N B:PRO73 4.5 11.6 0.4 HG3 A:PRO85 4.5 11.3 0.2 C B:GLY72 4.5 12.3 0.3 CG A:PRO85 4.5 9.4 0.2 HG2 A:PRO85 4.6 13.2 0.2 HG2 B:PRO73 4.6 24.6 0.4 N B:GLY72 4.6 13.6 0.4 HG21 A:THR71 4.7 14.3 0.5 HG2 A:PRO85 4.7 14.0 0.6 CG A:PRO85 4.7 11.0 0.2 C B:THR71 4.7 13.2 0.3 HG3 A:PRO85 4.8 13.2 0.2 HG23 A:THR71 4.8 19.6 0.5 NE B:ARG75 4.8 10.1 0.5 C B:THR71 4.8 12.6 0.4 C A:THR71 4.8 14.7 0.5 CG B:PRO73 4.8 18.2 0.6 C B:THR71 4.8 13.2 0.3 CG B:PRO73 4.8 20.5 0.4 H B:GLY72 4.9 15.7 0.3 CG A:PRO85 4.9 11.7 0.6 HB3 A:ASP100 4.9 15.4 0.7 HG22 A:THR71 4.9 19.6 0.5 CG2 A:THR71 4.9 11.9 0.5 CA A:THR71 5.0 12.0 0.5 HG3 A:PRO85 5.0 14.0 0.6 CA A:THR71 5.0 11.9 0.5

F.Yabukarski, D.Herschlag. Assessing Active Site Positioning and Testing Catalytic Proposals Via Ketosteroid Isomerase Conformational Ensembles To Be Published.