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Chlorine in PDB 6ubq: Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 100 K

Enzymatic activity of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 100 K

All present enzymatic activity of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 100 K:
5.3.3.1;

Protein crystallography data

The structure of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 100 K, PDB code: 6ubq 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) 34.64 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.209, 74.316, 95.562, 90.00, 90.00, 90.00
R / Rfree (%) 15.2 / 17

Other elements in 6ubq:

The structure of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 100 K also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 100 K (pdb code 6ubq). 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 4-Androstenedione at 100 K, PDB code: 6ubq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6ubq

Go back to Chlorine Binding Sites List in 6ubq
Chlorine binding site 1 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 100 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 4-Androstenedione at 100 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl202

b:27.6
occ:0.82
 HH12 A:ARG75 2.3 20.0 1.0
HG1 B:THR71 2.4 24.1 1.0
HH22 A:ARG75 2.4 19.6 1.0
HA3 A:GLY72 2.6 22.2 1.0
O A:HOH314 2.7 40.3 1.0
O A:HOH381 2.9 26.8 1.0
OG1 B:THR71 3.0 20.1 1.0
HD2 A:PRO73 3.0 26.4 1.0
NH1 A:ARG75 3.1 16.7 1.0
NH2 A:ARG75 3.1 16.3 1.0
HB B:THR71 3.2 24.1 1.0
HB2 B:PRO85 3.3 16.9 1.0
HG3 A:PRO85 3.5 18.8 1.0
CZ A:ARG75 3.5 15.2 1.0
CB B:THR71 3.5 20.1 1.0
CA A:GLY72 3.6 18.5 1.0
O B:HOH331 3.6 35.8 1.0
HG21 B:THR71 3.7 26.0 1.0
HH11 A:ARG75 3.8 20.0 1.0
HH21 A:ARG75 3.9 19.6 1.0
HA2 A:GLY72 3.9 22.2 1.0
CD A:PRO73 3.9 22.0 1.0
HG2 A:PRO85 4.1 18.8 1.0
CG2 B:THR71 4.2 21.7 1.0
CG A:PRO85 4.2 15.6 1.0
CB B:PRO85 4.3 14.1 1.0
O A:THR71 4.3 22.1 1.0
C A:GLY72 4.3 18.4 1.0
HD3 A:PRO73 4.4 26.4 1.0
N A:PRO73 4.4 18.3 1.0
N A:GLY72 4.4 17.8 1.0
HB3 B:PRO85 4.5 16.9 1.0
HG2 A:PRO73 4.6 29.9 1.0
C A:THR71 4.7 18.0 1.0
HG23 B:THR71 4.8 26.0 1.0
HG2 B:PRO85 4.8 17.1 1.0
HG22 B:THR71 4.8 26.0 1.0
NE A:ARG75 4.9 15.3 1.0
CA B:THR71 4.9 16.4 1.0
CG A:PRO73 4.9 24.9 1.0
O B:THR71 4.9 20.7 1.0
HB3 B:ASP100 4.9 23.8 1.0
H A:GLY72 5.0 21.4 1.0
C B:THR71 5.0 17.4 1.0

Chlorine binding site 2 out of 2 in 6ubq

Go back to Chlorine Binding Sites List in 6ubq
Chlorine binding site 2 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 100 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 4-Androstenedione at 100 K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:28.1
occ:0.86
 HG1 A:THR71 2.3 27.4 1.0
HH12 B:ARG75 2.3 20.3 1.0
HH22 B:ARG75 2.3 19.4 1.0
HA3 B:GLY72 2.6 18.6 1.0
O B:HOH340 2.7 49.4 1.0
O A:HOH381 2.9 26.8 1.0
HD2 B:PRO73 2.9 22.0 0.5
OG1 A:THR71 2.9 22.8 1.0
NH1 B:ARG75 3.1 16.9 1.0
NH2 B:ARG75 3.1 16.2 1.0
HB A:THR71 3.2 27.3 1.0
HB2 A:PRO85 3.3 18.0 1.0
HD2 B:PRO73 3.5 19.0 0.5
HG3 B:PRO85 3.5 17.1 1.0
CZ B:ARG75 3.5 14.6 1.0
CB A:THR71 3.6 22.8 1.0
CA B:GLY72 3.6 15.5 1.0
O A:HOH326 3.7 34.6 1.0
HG21 A:THR71 3.8 31.2 1.0
HH11 B:ARG75 3.8 20.3 1.0
CD B:PRO73 3.8 18.3 0.5
HH21 B:ARG75 3.8 19.4 1.0
HA2 B:GLY72 3.9 18.6 1.0
HG2 B:PRO85 4.2 17.1 1.0
HD3 B:PRO73 4.2 22.0 0.5
CD B:PRO73 4.2 15.8 0.5
CB A:PRO85 4.2 15.0 1.0
CG2 A:THR71 4.2 26.0 1.0
CG B:PRO85 4.3 14.2 1.0
HD3 B:PRO73 4.3 19.0 0.5
C B:GLY72 4.4 15.4 1.0
O B:THR71 4.4 20.7 1.0
N B:PRO73 4.4 16.1 0.5
HB3 A:PRO85 4.4 18.0 1.0
N B:GLY72 4.4 16.2 1.0
N B:PRO73 4.5 15.2 0.5
HG2 B:PRO73 4.6 22.4 0.5
O A:HOH351 4.7 65.6 1.0
C B:THR71 4.8 17.4 1.0
HG2 A:PRO85 4.8 18.8 1.0
CG B:PRO73 4.8 18.6 0.5
HG23 A:THR71 4.8 31.2 1.0
NE B:ARG75 4.9 15.2 1.0
O A:THR71 4.9 22.1 1.0
CA A:THR71 4.9 19.3 1.0
HG22 A:THR71 4.9 31.2 1.0
HB3 A:ASP100 4.9 22.6 1.0
H B:GLY72 5.0 19.5 1.0
CG A:PRO85 5.0 15.6 1.0
C A:THR71 5.0 18.0 1.0

Reference:

F.Yabukarski, D.Herschlag. Assessing Active Site Positioning and Testing Catalytic Proposals Via Ketosteroid Isomerase Conformational Ensembles To Be Published.
Page generated: Sat Jul 12 20:28:31 2025

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