Chlorine in PDB 7rxf: Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K

All present enzymatic activity of Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K:
5.3.3.1;

The structure of Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K, PDB code: 7rxf was solved by F.Yabukarski, T.Doukov, D.Herschlag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.38 / 1.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.993, 74.139, 95.641, 90, 90, 90
R / Rfree (%)	15.2 / 17.1

The structure of Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant 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 Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K (pdb code 7rxf). 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 Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K, PDB code: 7rxf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant 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 Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:23.4 occ:0.76 HG1 B:THR71 2.1 21.8 0.4 HH12 A:ARG75 2.2 15.6 0.5 HH12 A:ARG75 2.3 15.1 0.5 HH22 A:ARG75 2.4 17.1 0.5 HH22 A:ARG75 2.4 12.8 0.5 HA3 A:GLY72 2.6 16.7 0.4 HA3 A:GLY72 2.6 15.6 0.2 O A:HOH361 2.6 20.9 0.3 O A:HOH378 2.8 26.9 1.0 OG1 B:THR71 2.8 18.2 0.4 HD2 A:PRO73 2.9 17.6 0.3 HA3 A:GLY72 2.9 16.1 0.4 O A:HOH361 2.9 18.8 0.3 HB2 B:PRO85 3.0 14.3 0.4 HD2 A:PRO73 3.0 18.2 0.4 HG1 B:THR71 3.0 20.1 0.6 NH1 A:ARG75 3.0 13.0 0.5 NH1 A:ARG75 3.1 12.6 0.5 HB2 B:PRO85 3.1 11.4 0.2 NH2 A:ARG75 3.2 14.2 0.5 OG1 B:THR71 3.2 16.8 0.6 NH2 A:ARG75 3.2 10.7 0.5 HB2 B:PRO85 3.3 15.0 0.4 HB B:THR71 3.3 21.9 0.4 O A:HOH361 3.3 27.3 0.4 CA A:GLY72 3.4 13.0 0.2 HA2 A:GLY72 3.4 15.6 0.2 HG3 A:PRO85 3.4 17.3 0.6 HG3 A:PRO85 3.4 15.1 0.4 HD2 A:PRO73 3.4 14.7 0.3 CA A:GLY72 3.5 13.9 0.4 CB B:THR71 3.6 18.2 0.4 CZ A:ARG75 3.6 11.4 0.5 CZ A:ARG75 3.6 10.6 0.5 HB B:THR71 3.7 18.9 0.6 HH11 A:ARG75 3.7 15.6 0.5 HD3 A:PRO73 3.7 18.2 0.4 CD A:PRO73 3.7 15.2 0.4 HA2 A:GLY72 3.7 16.7 0.4 HG21 B:THR71 3.8 24.8 0.4 HH11 A:ARG75 3.8 15.1 0.5 CD A:PRO73 3.8 14.7 0.3 CB B:PRO85 3.8 11.9 0.4 CA A:GLY72 3.9 13.4 0.4 HH21 A:ARG75 3.9 17.1 0.5 CB B:PRO85 3.9 9.5 0.2 HB3 B:PRO85 3.9 14.3 0.4 HH21 A:ARG75 3.9 12.8 0.5 HG2 A:PRO85 4.0 15.1 0.4 HG2 A:PRO85 4.0 17.3 0.6 CB B:THR71 4.0 15.8 0.6 HB3 B:PRO85 4.1 11.4 0.2 O A:THR71 4.1 16.3 0.5 CB B:PRO85 4.1 12.5 0.4 CG A:PRO85 4.2 12.6 0.4 CG A:PRO85 4.2 14.4 0.6 HG2 B:PRO85 4.2 16.4 0.2 C A:GLY72 4.2 13.5 0.2 CG2 B:THR71 4.2 20.6 0.4 N A:PRO73 4.2 12.9 0.4 HD3 A:PRO73 4.2 17.6 0.3 HB3 B:PRO85 4.2 15.0 0.4 N A:GLY72 4.3 13.5 0.4 O A:THR71 4.3 13.4 0.2 HA2 A:GLY72 4.3 16.1 0.4 CD A:PRO73 4.4 12.3 0.3 O B:THR71 4.4 18.4 0.6 N A:PRO73 4.4 13.2 0.3 C A:GLY72 4.4 12.7 0.4 HG3 B:PRO85 4.4 16.4 0.2 CG B:PRO85 4.4 13.6 0.2 HG2 A:PRO73 4.5 15.4 0.3 N A:GLY72 4.5 13.0 0.2 C A:GLY72 4.5 14.3 0.4 O A:THR71 4.6 13.4 0.3 H A:GLY72 4.6 16.2 0.3 HG21 B:THR71 4.7 19.3 0.6 HG2 B:PRO85 4.7 15.7 0.4 N A:GLY72 4.7 13.3 0.4 HG23 B:THR71 4.7 24.8 0.4 C A:THR71 4.7 14.0 0.5 CG A:PRO73 4.7 12.9 0.3 HB3 B:ASP100 4.7 18.7 0.4 N A:PRO73 4.7 11.0 0.3 CG B:PRO85 4.7 13.1 0.4 HG2 A:PRO73 4.8 22.4 0.3 C A:THR71 4.8 15.0 0.2 C A:THR71 4.8 13.6 0.3 C B:THR71 4.8 16.4 0.6 HG3 B:PRO85 4.9 15.7 0.4 CA B:PRO85 4.9 11.7 0.4 NE A:ARG75 4.9 12.8 0.5 CA B:THR71 4.9 15.0 0.4 HG2 B:PRO85 4.9 16.0 0.4 NE A:ARG75 4.9 11.4 0.5 HD3 A:PRO73 4.9 14.7 0.3 HB3 B:ASP100 4.9 17.3 0.4 CG2 B:THR71 5.0 16.1 0.6 HG22 B:THR71 5.0 24.8 0.4 C B:PRO85 5.0 10.8 0.4

Chlorine binding site 2 out of 2 in the Multi-Conformer Model of Apo Ketosteroid Isomerase Y57F Mutant 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 Y57F Mutant From Pseudomonas Putida (Pksi) at 250 K within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:22.2 occ:0.71 HG1 A:THR71 2.1 15.3 0.2 HH12 B:ARG75 2.2 14.2 0.5 HH12 B:ARG75 2.3 17.3 0.5 HH22 B:ARG75 2.4 15.3 0.5 HH22 B:ARG75 2.4 17.6 0.5 HG1 A:THR71 2.5 18.8 0.3 HA3 B:GLY72 2.6 19.9 0.3 O A:HOH428 2.7 17.4 0.3 HA3 B:GLY72 2.7 20.1 0.7 HD2 B:PRO73 2.8 23.1 0.5 HG1 A:THR71 2.8 17.4 0.5 OG1 A:THR71 2.8 12.8 0.2 O A:HOH378 2.8 26.9 1.0 O A:HOH390 2.9 22.4 0.4 NH1 B:ARG75 3.0 11.8 0.5 HB A:THR71 3.0 20.2 0.2 HD2 B:PRO73 3.1 19.1 0.6 NH1 B:ARG75 3.1 14.4 0.5 NH2 B:ARG75 3.1 12.8 0.5 HB2 A:PRO85 3.1 15.8 0.4 O A:HOH428 3.2 38.0 0.7 OG1 A:THR71 3.2 15.6 0.3 OG1 A:THR71 3.2 14.5 0.5 HB2 A:PRO85 3.2 15.8 0.6 NH2 B:ARG75 3.2 14.6 0.5 HG3 B:PRO85 3.2 15.7 0.4 CB A:THR71 3.4 16.8 0.2 HB A:THR71 3.5 16.1 0.5 CA B:GLY72 3.5 16.6 0.3 CZ B:ARG75 3.5 12.8 0.5 HG21 A:THR71 3.5 16.5 0.2 HG3 B:PRO85 3.6 16.4 0.2 HA2 B:GLY72 3.6 19.9 0.3 HG3 B:PRO85 3.6 16.0 0.4 CZ B:ARG75 3.6 10.9 0.5 CA B:GLY72 3.6 16.7 0.7 HH11 B:ARG75 3.7 14.2 0.5 HB A:THR71 3.7 17.1 0.3 O A:HOH390 3.7 30.6 0.6 CD B:PRO73 3.7 19.2 0.5 HH11 B:ARG75 3.8 17.3 0.5 HH21 B:ARG75 3.8 15.3 0.5 HG2 B:PRO85 3.9 15.7 0.4 CB A:THR71 3.9 13.4 0.5 HA2 B:GLY72 3.9 20.1 0.7 HH21 B:ARG75 3.9 17.6 0.5 CB A:THR71 4.0 14.3 0.3 CD B:PRO73 4.0 15.9 0.6 CG B:PRO85 4.0 13.1 0.4 CG2 A:THR71 4.0 13.7 0.2 CB A:PRO85 4.0 13.1 0.4 CB A:PRO85 4.1 13.1 0.6 HG2 B:PRO85 4.1 16.4 0.2 HD3 B:PRO73 4.1 23.1 0.5 HB3 A:PRO85 4.2 15.8 0.6 HG21 A:THR71 4.2 20.2 0.3 HB3 A:PRO85 4.2 15.8 0.4 O B:THR71 4.2 18.4 0.6 HG2 B:PRO85 4.3 16.0 0.4 CG B:PRO85 4.3 13.6 0.2 O A:THR71 4.3 16.3 0.5 N B:PRO73 4.3 15.6 0.5 C B:GLY72 4.3 16.0 0.3 CG B:PRO85 4.4 13.3 0.4 C B:GLY72 4.4 15.5 0.7 HD3 B:PRO73 4.4 19.1 0.6 HG2 B:PRO73 4.4 23.5 0.5 O B:THR71 4.4 19.8 0.4 N B:PRO73 4.4 15.8 0.6 N B:GLY72 4.5 16.2 0.7 N B:GLY72 4.5 15.5 0.3 HG2 A:PRO85 4.5 15.1 0.4 CG B:PRO73 4.6 19.6 0.5 HG21 A:THR71 4.6 19.6 0.5 HG23 A:THR71 4.6 16.5 0.2 HG22 A:THR71 4.6 16.5 0.2 CG2 A:THR71 4.7 16.8 0.3 HB3 A:ASP100 4.7 18.9 0.3 CA A:THR71 4.7 11.8 0.2 C A:THR71 4.7 14.0 0.5 HG2 B:PRO73 4.7 24.2 0.6 O A:THR71 4.8 13.4 0.2 C B:THR71 4.8 16.4 0.6 HG2 A:PRO85 4.8 17.3 0.6 C B:THR71 4.8 16.1 0.4 CG A:PRO85 4.8 12.6 0.4 NE B:ARG75 4.8 12.9 0.5 HG3 A:PRO85 4.8 15.1 0.4 HB2 B:PRO85 4.9 14.3 0.4 HB3 A:ASP100 4.9 17.1 0.3 CB B:PRO85 4.9 11.9 0.4 CG2 A:THR71 4.9 16.3 0.5 CG A:PRO85 4.9 14.4 0.6 HB3 B:PRO85 4.9 14.3 0.4 CA A:THR71 4.9 12.8 0.5 NE B:ARG75 4.9 12.7 0.5 C A:THR71 4.9 15.0 0.2 CG B:PRO73 5.0 20.1 0.6 HD3 B:PRO85 5.0 13.4 0.2

F.Yabukarski, T.Doukov, M.Pinney, J.Biel, J.Fraser, D.Herschlag. Ensemble-Function Relationships to Evaluate Catalysis in the Ketosteroid Isomerase Oxyanion Hole To Be Published.