Chlorine in PDB 6ucy: Multi-Conformer Model of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K
Enzymatic activity of Multi-Conformer Model of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K
All present enzymatic activity of Multi-Conformer Model of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K:
5.3.3.1;
Protein crystallography data
The structure of Multi-Conformer Model of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K, PDB code: 6ucy
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)
|
32.40 /
1.15
|
|
Space group
|
P 21 21 21
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
36.061,
73.852,
95.610,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
14.6 /
16.4
|
Other elements in 6ucy:
The structure of Multi-Conformer Model of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K also contains other interesting chemical elements:
Chlorine Binding Sites:
The binding sites of Chlorine atom in the Multi-Conformer Model of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K
(pdb code 6ucy). 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 Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K, PDB code: 6ucy:
Jump to Chlorine binding site number:
1;
2;
Chlorine binding site 1 out
of 2 in 6ucy
Go back to
Chlorine Binding Sites List in 6ucy
Chlorine binding site 1 out
of 2 in the Multi-Conformer Model of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione 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 Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl202
b:17.0
occ:0.76
|
HG1
|
A:THR71
|
2.1
|
16.1
|
0.2
|
|
HH12
|
B:ARG75
|
2.3
|
9.4
|
0.5
|
|
HH22
|
B:ARG75
|
2.3
|
10.2
|
0.5
|
|
HH12
|
B:ARG75
|
2.4
|
13.0
|
0.5
|
|
HG1
|
A:THR71
|
2.5
|
11.2
|
0.3
|
|
HH22
|
B:ARG75
|
2.5
|
13.2
|
0.5
|
|
HA3
|
B:GLY72
|
2.7
|
14.2
|
0.6
|
|
HA3
|
B:GLY72
|
2.7
|
13.0
|
0.4
|
|
OG1
|
A:THR71
|
2.8
|
13.4
|
0.2
|
|
O
|
B:HOH373
|
2.8
|
17.9
|
0.3
|
|
HD2
|
B:PRO73
|
2.8
|
15.5
|
0.5
|
|
O
|
A:HOH401
|
2.8
|
21.8
|
1.0
|
|
HG1
|
A:THR71
|
2.8
|
11.4
|
0.5
|
|
O
|
A:HOH335
|
2.9
|
20.1
|
0.6
|
|
NH1
|
B:ARG75
|
3.0
|
7.8
|
0.5
|
|
NH2
|
B:ARG75
|
3.1
|
8.4
|
0.5
|
|
OG1
|
A:THR71
|
3.1
|
9.3
|
0.3
|
|
HB
|
A:THR71
|
3.1
|
15.9
|
0.2
|
|
HB2
|
A:PRO85
|
3.1
|
11.2
|
0.7
|
|
HD2
|
B:PRO73
|
3.2
|
12.5
|
0.5
|
|
NH1
|
B:ARG75
|
3.2
|
10.8
|
0.5
|
|
HB2
|
A:PRO85
|
3.2
|
6.7
|
0.3
|
|
OG1
|
A:THR71
|
3.2
|
9.5
|
0.5
|
|
NH2
|
B:ARG75
|
3.3
|
11.0
|
0.5
|
|
O
|
B:HOH373
|
3.4
|
21.4
|
0.4
|
|
HG3
|
B:PRO85
|
3.4
|
12.1
|
0.7
|
|
HG3
|
B:PRO85
|
3.4
|
9.1
|
0.3
|
|
CB
|
A:THR71
|
3.4
|
13.2
|
0.2
|
|
CZ
|
B:ARG75
|
3.5
|
9.9
|
0.5
|
|
HB
|
A:THR71
|
3.5
|
10.4
|
0.5
|
|
HG21
|
A:THR71
|
3.5
|
13.9
|
0.2
|
|
O
|
A:HOH335
|
3.6
|
19.1
|
0.5
|
|
CA
|
B:GLY72
|
3.6
|
10.8
|
0.4
|
|
CA
|
B:GLY72
|
3.7
|
11.8
|
0.6
|
|
HB
|
A:THR71
|
3.7
|
15.0
|
0.3
|
|
CZ
|
B:ARG75
|
3.7
|
7.2
|
0.5
|
|
HH11
|
B:ARG75
|
3.7
|
9.4
|
0.5
|
|
CD
|
B:PRO73
|
3.8
|
12.9
|
0.5
|
|
HA2
|
B:GLY72
|
3.8
|
13.0
|
0.4
|
|
HH21
|
B:ARG75
|
3.8
|
10.2
|
0.5
|
|
HH11
|
B:ARG75
|
3.8
|
13.0
|
0.5
|
|
CB
|
A:THR71
|
3.9
|
8.7
|
0.5
|
|
CB
|
A:THR71
|
3.9
|
12.5
|
0.3
|
|
HG2
|
B:PRO85
|
4.0
|
9.1
|
0.3
|
|
CG2
|
A:THR71
|
4.0
|
11.6
|
0.2
|
|
CB
|
A:PRO85
|
4.0
|
5.6
|
0.3
|
|
HH21
|
B:ARG75
|
4.0
|
13.2
|
0.5
|
|
HB3
|
A:PRO85
|
4.0
|
6.7
|
0.3
|
|
CD
|
B:PRO73
|
4.0
|
10.4
|
0.5
|
|
CB
|
A:PRO85
|
4.0
|
9.3
|
0.7
|
|
HA2
|
B:GLY72
|
4.1
|
14.2
|
0.6
|
|
HG2
|
B:PRO85
|
4.1
|
12.1
|
0.7
|
|
HG21
|
A:THR71
|
4.1
|
14.2
|
0.3
|
|
CG
|
B:PRO85
|
4.1
|
7.5
|
0.3
|
|
HD3
|
B:PRO73
|
4.1
|
15.5
|
0.5
|
|
O
|
B:THR71
|
4.2
|
12.9
|
0.5
|
|
CG
|
B:PRO85
|
4.2
|
10.1
|
0.7
|
|
HB3
|
A:PRO85
|
4.3
|
11.2
|
0.7
|
|
O
|
A:THR71
|
4.3
|
12.2
|
0.5
|
|
C
|
B:GLY72
|
4.4
|
9.9
|
0.6
|
|
HD3
|
B:PRO73
|
4.4
|
12.5
|
0.5
|
|
O
|
B:THR71
|
4.4
|
12.8
|
0.3
|
|
N
|
B:PRO73
|
4.4
|
10.6
|
0.5
|
|
HG2
|
B:PRO73
|
4.4
|
17.6
|
0.5
|
|
N
|
B:PRO73
|
4.4
|
11.6
|
0.5
|
|
N
|
B:GLY72
|
4.5
|
11.5
|
0.6
|
|
C
|
B:GLY72
|
4.5
|
10.6
|
0.4
|
|
HG2
|
A:PRO85
|
4.5
|
10.8
|
0.7
|
|
HG23
|
A:THR71
|
4.6
|
13.9
|
0.2
|
|
N
|
B:GLY72
|
4.6
|
10.8
|
0.4
|
|
CG2
|
A:THR71
|
4.6
|
11.8
|
0.3
|
|
HG21
|
A:THR71
|
4.6
|
14.3
|
0.5
|
|
CG
|
B:PRO73
|
4.7
|
14.7
|
0.5
|
|
HG22
|
A:THR71
|
4.7
|
13.9
|
0.2
|
|
C
|
B:THR71
|
4.8
|
11.9
|
0.5
|
|
O
|
B:THR71
|
4.8
|
14.9
|
0.2
|
|
C
|
A:THR71
|
4.8
|
9.6
|
0.5
|
|
CG
|
A:PRO85
|
4.8
|
9.0
|
0.7
|
|
CA
|
A:THR71
|
4.8
|
9.9
|
0.2
|
|
NE
|
B:ARG75
|
4.8
|
8.0
|
0.5
|
|
C
|
B:THR71
|
4.8
|
12.7
|
0.3
|
|
H
|
B:GLY72
|
4.9
|
13.9
|
0.2
|
|
O
|
A:THR71
|
4.9
|
8.7
|
0.2
|
|
HG2
|
A:PRO85
|
4.9
|
9.7
|
0.3
|
|
CG2
|
A:THR71
|
4.9
|
11.9
|
0.5
|
|
HG3
|
A:PRO85
|
4.9
|
10.8
|
0.7
|
|
HG2
|
B:PRO73
|
4.9
|
16.9
|
0.5
|
|
HB3
|
A:ASP100
|
4.9
|
12.2
|
0.3
|
|
CG
|
A:PRO85
|
4.9
|
8.1
|
0.3
|
|
C
|
B:THR71
|
4.9
|
12.7
|
0.2
|
|
HG3
|
A:PRO85
|
5.0
|
9.7
|
0.3
|
|
O
|
A:HOH385
|
5.0
|
28.2
|
0.5
|
|
CA
|
A:THR71
|
5.0
|
10.1
|
0.5
|
|
HD3
|
B:PRO85
|
5.0
|
9.5
|
0.3
|
|
C
|
A:THR71
|
5.0
|
10.1
|
0.2
|
|
HB3
|
A:ASP100
|
5.0
|
11.7
|
0.7
|
|
Chlorine binding site 2 out
of 2 in 6ucy
Go back to
Chlorine Binding Sites List in 6ucy
Chlorine binding site 2 out
of 2 in the Multi-Conformer Model of Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione 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 Ketosteroid Isomerase From Pseudomonas Putida (Pksi) Bound to 4-Androstenedione at 250 K within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl204
b:18.3
occ:0.77
|
HG1
|
B:THR71
|
2.1
|
15.2
|
0.2
|
|
HH12
|
A:ARG75
|
2.3
|
10.8
|
0.6
|
|
HH22
|
A:ARG75
|
2.3
|
11.9
|
0.4
|
|
HH12
|
A:ARG75
|
2.3
|
10.3
|
0.4
|
|
HG1
|
B:THR71
|
2.4
|
12.7
|
0.3
|
|
HH22
|
A:ARG75
|
2.5
|
10.7
|
0.6
|
|
HA3
|
A:GLY72
|
2.6
|
13.2
|
0.5
|
|
O
|
A:HOH389
|
2.7
|
23.5
|
0.5
|
|
HA3
|
A:GLY72
|
2.8
|
11.7
|
0.5
|
|
O
|
A:HOH401
|
2.8
|
21.8
|
1.0
|
|
HG1
|
B:THR71
|
2.9
|
13.2
|
0.5
|
|
OG1
|
B:THR71
|
2.9
|
12.7
|
0.2
|
|
O
|
B:HOH386
|
2.9
|
16.9
|
0.4
|
|
OG1
|
B:THR71
|
3.0
|
10.6
|
0.3
|
|
HB2
|
B:PRO85
|
3.1
|
12.4
|
0.3
|
|
HD2
|
A:PRO73
|
3.1
|
13.7
|
0.7
|
|
NH2
|
A:ARG75
|
3.1
|
9.9
|
0.4
|
|
NH1
|
A:ARG75
|
3.1
|
9.0
|
0.6
|
|
NH1
|
A:ARG75
|
3.1
|
8.6
|
0.4
|
|
HD2
|
A:PRO73
|
3.2
|
11.4
|
0.3
|
|
HB2
|
B:PRO85
|
3.2
|
9.8
|
0.7
|
|
NH2
|
A:ARG75
|
3.3
|
8.9
|
0.6
|
|
O
|
A:HOH389
|
3.3
|
27.3
|
0.5
|
|
HB
|
B:THR71
|
3.3
|
15.7
|
0.2
|
|
OG1
|
B:THR71
|
3.3
|
11.0
|
0.5
|
|
O
|
B:HOH386
|
3.3
|
27.5
|
0.6
|
|
HG3
|
A:PRO85
|
3.3
|
9.7
|
0.3
|
|
HB
|
B:THR71
|
3.4
|
15.3
|
0.3
|
|
HG21
|
B:THR71
|
3.5
|
15.8
|
0.2
|
|
CA
|
A:GLY72
|
3.5
|
11.0
|
0.5
|
|
HG3
|
A:PRO85
|
3.5
|
10.8
|
0.7
|
|
HD3
|
A:PRO73
|
3.5
|
11.4
|
0.3
|
|
CB
|
B:THR71
|
3.5
|
13.1
|
0.2
|
|
CZ
|
A:ARG75
|
3.5
|
7.0
|
0.4
|
|
HB
|
B:THR71
|
3.6
|
13.8
|
0.5
|
|
CZ
|
A:ARG75
|
3.6
|
8.6
|
0.6
|
|
HA2
|
A:GLY72
|
3.7
|
13.2
|
0.5
|
|
CB
|
B:THR71
|
3.7
|
12.8
|
0.3
|
|
CD
|
A:PRO73
|
3.7
|
9.5
|
0.3
|
|
CA
|
A:GLY72
|
3.8
|
9.8
|
0.5
|
|
HH11
|
A:ARG75
|
3.8
|
10.8
|
0.6
|
|
HH21
|
A:ARG75
|
3.8
|
11.9
|
0.4
|
|
HH11
|
A:ARG75
|
3.8
|
10.3
|
0.4
|
|
CB
|
B:PRO85
|
3.9
|
10.4
|
0.3
|
|
HH21
|
A:ARG75
|
4.0
|
10.7
|
0.6
|
|
CB
|
B:THR71
|
4.0
|
11.4
|
0.5
|
|
HG2
|
A:PRO85
|
4.0
|
10.8
|
0.7
|
|
CG2
|
B:THR71
|
4.0
|
13.2
|
0.2
|
|
HG21
|
B:THR71
|
4.0
|
16.6
|
0.3
|
|
CD
|
A:PRO73
|
4.0
|
11.4
|
0.7
|
|
HA2
|
A:GLY72
|
4.1
|
11.7
|
0.5
|
|
HB3
|
B:PRO85
|
4.1
|
12.4
|
0.3
|
|
CB
|
B:PRO85
|
4.1
|
8.1
|
0.7
|
|
O
|
A:THR71
|
4.1
|
12.2
|
0.5
|
|
CG
|
A:PRO85
|
4.2
|
8.1
|
0.3
|
|
CG
|
A:PRO85
|
4.2
|
9.0
|
0.7
|
|
HG2
|
A:PRO85
|
4.2
|
9.7
|
0.3
|
|
HB3
|
B:PRO85
|
4.3
|
9.8
|
0.7
|
|
C
|
A:GLY72
|
4.3
|
10.0
|
0.5
|
|
N
|
A:PRO73
|
4.3
|
6.1
|
0.3
|
|
O
|
A:THR71
|
4.3
|
8.7
|
0.2
|
|
O
|
B:THR71
|
4.3
|
12.9
|
0.5
|
|
HG2
|
B:PRO85
|
4.4
|
9.1
|
0.3
|
|
HG2
|
A:PRO73
|
4.4
|
15.6
|
0.7
|
|
CG2
|
B:THR71
|
4.4
|
13.9
|
0.3
|
|
N
|
A:GLY72
|
4.5
|
10.6
|
0.5
|
|
N
|
A:GLY72
|
4.5
|
10.1
|
0.5
|
|
N
|
A:PRO73
|
4.5
|
10.9
|
0.7
|
|
C
|
A:GLY72
|
4.5
|
8.4
|
0.5
|
|
HG23
|
B:THR71
|
4.6
|
15.8
|
0.2
|
|
O
|
A:THR71
|
4.6
|
14.3
|
0.3
|
|
CG
|
B:PRO85
|
4.6
|
7.5
|
0.3
|
|
HD3
|
A:PRO73
|
4.6
|
13.7
|
0.7
|
|
HG3
|
B:PRO85
|
4.6
|
9.1
|
0.3
|
|
HB3
|
B:ASP100
|
4.6
|
12.1
|
0.3
|
|
HG21
|
B:THR71
|
4.6
|
17.9
|
0.5
|
|
C
|
A:THR71
|
4.7
|
9.6
|
0.5
|
|
HG22
|
B:THR71
|
4.7
|
15.8
|
0.2
|
|
C
|
A:THR71
|
4.8
|
10.1
|
0.2
|
|
HG2
|
B:PRO85
|
4.8
|
12.1
|
0.7
|
|
CG
|
A:PRO73
|
4.8
|
13.0
|
0.7
|
|
O
|
A:HOH461
|
4.8
|
35.0
|
0.6
|
|
NE
|
A:ARG75
|
4.9
|
6.5
|
0.4
|
|
C
|
B:THR71
|
4.9
|
11.9
|
0.5
|
|
O
|
B:THR71
|
4.9
|
12.8
|
0.3
|
|
C
|
A:THR71
|
4.9
|
7.8
|
0.3
|
|
CA
|
B:THR71
|
4.9
|
10.7
|
0.3
|
|
C
|
B:THR71
|
4.9
|
12.7
|
0.3
|
|
CA
|
B:THR71
|
4.9
|
10.8
|
0.2
|
|
HB3
|
B:ASP100
|
4.9
|
10.9
|
0.5
|
|
NE
|
A:ARG75
|
4.9
|
9.6
|
0.6
|
|
HB3
|
A:PRO85
|
4.9
|
6.7
|
0.3
|
|
CG
|
B:PRO85
|
4.9
|
10.1
|
0.7
|
|
CG2
|
B:THR71
|
4.9
|
14.9
|
0.5
|
|
HG23
|
B:THR71
|
5.0
|
16.6
|
0.3
|
|
CB
|
A:PRO85
|
5.0
|
5.6
|
0.3
|
|
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 20:29:37 2025
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