Chlorine in PDB 6tzd: Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 280 K

Enzymatic activity of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 280 K

All present enzymatic activity of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 280 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 280 K, PDB code: 6tzd 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) 34.66 / 1.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.229, 74.385, 95.345, 90.00, 90.00, 90.00
R / Rfree (%) 14.6 / 17.4

Other elements in 6tzd:

The structure of Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 280 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 280 K (pdb code 6tzd). 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 280 K, PDB code: 6tzd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6tzd

Go back to Chlorine Binding Sites List in 6tzd
Chlorine binding site 1 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione 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 4-Androstenedione at 280 K within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:31.9
occ:0.93
 HH12 B:ARG75 2.3 22.6 1.0
HH22 B:ARG75 2.4 23.3 1.0
HG1 A:THR71 2.5 28.1 1.0
O B:HOH341 2.7 36.8 1.0
HA3 B:GLY72 2.7 24.3 1.0
O A:HOH379 2.9 58.1 1.0
HD2 B:PRO73 3.0 25.6 1.0
OG1 A:THR71 3.1 23.4 1.0
NH1 B:ARG75 3.1 18.8 1.0
HB2 A:PRO85 3.1 18.5 1.0
NH2 B:ARG75 3.2 19.4 1.0
HB A:THR71 3.4 26.6 1.0
HG3 B:PRO85 3.4 23.0 1.0
CZ B:ARG75 3.6 18.1 1.0
CA B:GLY72 3.7 20.2 1.0
HH11 B:ARG75 3.8 22.6 1.0
CB A:THR71 3.8 22.2 1.0
HH21 B:ARG75 3.9 23.3 1.0
HA2 B:GLY72 3.9 24.3 1.0
CD B:PRO73 3.9 21.3 1.0
HG2 B:PRO85 4.0 23.0 1.0
CB A:PRO85 4.0 15.4 1.0
CG B:PRO85 4.1 19.2 1.0
HB3 A:PRO85 4.1 18.5 1.0
HG21 A:THR71 4.2 28.5 1.0
O B:THR71 4.3 26.6 1.0
HD3 B:PRO73 4.4 25.6 1.0
C B:GLY72 4.4 21.1 1.0
N B:PRO73 4.4 21.1 1.0
N B:GLY72 4.5 20.9 1.0
CG2 A:THR71 4.6 23.8 1.0
HG2 B:PRO73 4.6 31.0 1.0
HG2 A:PRO85 4.7 19.8 1.0
O A:THR71 4.7 24.5 1.0
C B:THR71 4.8 22.7 1.0
CG A:PRO85 4.8 16.5 1.0
CG B:PRO73 4.9 25.8 1.0
HG3 A:PRO85 4.9 19.8 1.0
NE B:ARG75 4.9 16.8 1.0
C A:THR71 4.9 19.4 1.0
HB3 A:ASP100 5.0 26.6 1.0
CA A:THR71 5.0 18.4 1.0

Chlorine binding site 2 out of 2 in 6tzd

Go back to Chlorine Binding Sites List in 6tzd
Chlorine binding site 2 out of 2 in the Crystal Structure of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione 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 4-Androstenedione at 280 K within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:27.2
occ:0.82
 HH12 A:ARG75 2.3 21.6 1.0
HH22 A:ARG75 2.4 21.8 1.0
HG1 B:THR71 2.6 30.6 1.0
HA3 A:GLY72 2.7 22.1 1.0
O B:HOH341 2.9 36.8 1.0
HD2 A:PRO73 2.9 23.9 1.0
OG1 B:THR71 3.1 25.5 1.0
NH1 A:ARG75 3.1 18.0 1.0
HB2 B:PRO85 3.1 20.3 1.0
NH2 A:ARG75 3.2 18.2 1.0
O A:HOH346 3.3 54.2 1.0
O B:HOH317 3.4 60.0 1.0
HG3 A:PRO85 3.5 19.8 1.0
HB B:THR71 3.5 27.9 1.0
CZ A:ARG75 3.6 16.8 1.0
CA A:GLY72 3.6 18.4 1.0
HH11 A:ARG75 3.8 21.6 1.0
CB B:THR71 3.8 23.2 1.0
CD A:PRO73 3.9 19.9 1.0
HA2 A:GLY72 3.9 22.1 1.0
HH21 A:ARG75 3.9 21.8 1.0
CB B:PRO85 4.0 16.9 1.0
HG2 A:PRO85 4.1 19.8 1.0
HB3 B:PRO85 4.1 20.3 1.0
CG A:PRO85 4.2 16.5 1.0
HD3 A:PRO73 4.2 23.9 1.0
HG21 B:THR71 4.3 32.2 1.0
O A:THR71 4.4 24.5 1.0
C A:GLY72 4.4 18.1 1.0
N A:PRO73 4.4 17.6 1.0
N A:GLY72 4.5 17.4 1.0
HG2 B:PRO85 4.6 23.0 1.0
HG2 A:PRO73 4.7 30.6 1.0
CG2 B:THR71 4.7 26.8 1.0
O B:THR71 4.7 26.6 1.0
CG B:PRO85 4.8 19.2 1.0
C A:THR71 4.8 19.4 1.0
CG A:PRO73 4.9 25.5 1.0
HG3 B:PRO85 4.9 23.0 1.0
HB3 B:ASP100 4.9 22.8 1.0
NE A:ARG75 4.9 18.0 1.0
C B:THR71 5.0 22.7 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 Dec 12 13:46:40 2020

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