Chlorine in PDB 6u4i: Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K

All present enzymatic activity of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K:
5.3.3.1;

The structure of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K, PDB code: 6u4i was solved by F.Yabukarski, D.Herschlag, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.83 / 1.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.542, 73.663, 95.683, 90.00, 90.00, 90.00
R / Rfree (%)	13.7 / 17.5

The structure of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K (pdb code 6u4i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K, PDB code: 6u4i:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K


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 Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:28.3 occ:1.00 HH12 A:ARG75 2.3 17.4 1.0 HH22 A:ARG75 2.4 17.7 1.0 HG1 B:THR71 2.5 23.3 1.0 O A:HOH327 2.6 29.2 0.5 HA3 A:GLY72 2.7 20.4 1.0 O A:HOH351 2.8 29.0 1.0 HD2 A:PRO73 3.0 18.5 1.0 O B:HOH335 3.0 32.1 0.5 NH1 A:ARG75 3.1 14.5 1.0 OG1 B:THR71 3.1 19.4 1.0 HB2 B:PRO85 3.1 15.6 1.0 NH2 A:ARG75 3.2 14.8 1.0 HG3 A:PRO85 3.4 17.9 1.0 O A:HOH327 3.4 31.7 0.5 O B:HOH335 3.5 31.4 0.5 HB B:THR71 3.5 21.1 1.0 CZ A:ARG75 3.6 11.4 1.0 CA A:GLY72 3.7 17.0 1.0 HH11 A:ARG75 3.7 17.4 1.0 CB B:THR71 3.9 17.6 1.0 CD A:PRO73 3.9 15.4 1.0 HH21 A:ARG75 3.9 17.7 1.0 HG2 A:PRO85 3.9 17.9 1.0 CB B:PRO85 4.0 13.0 1.0 HA2 A:GLY72 4.0 20.4 1.0 HB3 B:PRO85 4.1 15.6 1.0 CG A:PRO85 4.1 14.9 1.0 O A:THR71 4.3 22.8 1.0 HG21 B:THR71 4.3 23.8 1.0 HD3 A:PRO73 4.4 18.5 1.0 C A:GLY72 4.4 14.8 1.0 N A:PRO73 4.4 15.9 1.0 N A:GLY72 4.5 17.4 1.0 HG2 B:PRO85 4.6 15.1 1.0 HG2 A:PRO73 4.6 24.0 1.0 CG2 B:THR71 4.7 19.8 1.0 O B:THR71 4.7 22.5 1.0 CG B:PRO85 4.8 12.6 1.0 C A:THR71 4.8 18.7 1.0 CG A:PRO73 4.9 20.0 1.0 HB3 B:ASP100 4.9 19.7 1.0 HG3 B:PRO85 4.9 15.1 1.0 NE A:ARG75 4.9 14.2 1.0 C B:THR71 5.0 16.7 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K


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 Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to Equilenin at 280 K within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:27.3 occ:1.00 HH12 B:ARG75 2.3 15.6 1.0 HH22 B:ARG75 2.4 17.2 1.0 HG1 A:THR71 2.5 25.5 1.0 HA3 B:GLY72 2.7 19.0 1.0 O A:HOH351 2.8 29.0 1.0 HD2 B:PRO73 3.0 18.7 1.0 NH1 B:ARG75 3.1 13.0 1.0 OG1 A:THR71 3.1 21.3 1.0 HB2 A:PRO85 3.1 14.7 1.0 NH2 B:ARG75 3.2 14.3 1.0 HG3 B:PRO85 3.5 15.1 1.0 HB A:THR71 3.5 23.0 1.0 CZ B:ARG75 3.6 11.3 1.0 CA B:GLY72 3.7 15.8 1.0 HH11 B:ARG75 3.8 15.6 1.0 CB A:THR71 3.9 19.2 1.0 HH21 B:ARG75 3.9 17.2 1.0 CD B:PRO73 3.9 15.6 1.0 HG2 B:PRO85 3.9 15.1 1.0 HA2 B:GLY72 3.9 19.0 1.0 CB A:PRO85 4.0 12.2 1.0 HB3 A:PRO85 4.1 14.7 1.0 CG B:PRO85 4.2 12.6 1.0 O B:THR71 4.3 22.5 1.0 HG21 A:THR71 4.3 27.3 1.0 HD3 B:PRO73 4.4 18.7 1.0 C B:GLY72 4.4 15.2 1.0 N B:PRO73 4.4 14.8 1.0 N B:GLY72 4.5 14.7 1.0 HG2 B:PRO73 4.6 23.9 1.0 HG2 A:PRO85 4.6 17.9 1.0 CG2 A:THR71 4.7 22.8 1.0 O A:THR71 4.7 22.8 1.0 CG A:PRO85 4.8 14.9 1.0 C B:THR71 4.8 16.7 1.0 HG3 A:PRO85 4.9 17.9 1.0 CG B:PRO73 4.9 19.9 1.0 NE B:ARG75 4.9 13.2 1.0 HB3 A:ASP100 4.9 19.9 1.0

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