Chlorine in PDB 7ry4: Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K
Enzymatic activity of Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K
All present enzymatic activity of Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K:
5.3.3.1;
Protein crystallography data
The structure of Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K, PDB code: 7ry4
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)
|
29.37 /
1.11
|
|
Space group
|
P 1 21 1
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
36.243,
74.554,
50.966,
90,
110.7,
90
|
|
R / Rfree (%)
|
14.2 /
15.8
|
Other elements in 7ry4:
The structure of Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog 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 Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K
(pdb code 7ry4). This binding sites where shown within
5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the
Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K, PDB code: 7ry4:
Jump to Chlorine binding site number:
1;
2;
3;
4;
Chlorine binding site 1 out
of 4 in 7ry4
Go back to
Chlorine Binding Sites List in 7ry4
Chlorine binding site 1 out
of 4 in the Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog 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 Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:17.0
occ:0.39
|
CL
|
A:CL201
|
0.0
|
17.0
|
0.4
|
|
CL
|
A:CL201
|
0.8
|
18.0
|
0.6
|
|
HG1
|
B:THR71
|
2.0
|
16.0
|
0.2
|
|
HH12
|
A:ARG75
|
2.1
|
12.9
|
0.3
|
|
HG1
|
B:THR71
|
2.2
|
15.5
|
0.3
|
|
HH22
|
A:ARG75
|
2.2
|
10.3
|
0.3
|
|
HH12
|
A:ARG75
|
2.4
|
10.9
|
0.4
|
|
HA3
|
A:GLY72
|
2.5
|
14.0
|
0.3
|
|
O
|
B:HOH377
|
2.5
|
19.8
|
1.0
|
|
HA3
|
A:GLY72
|
2.6
|
14.3
|
0.5
|
|
HG1
|
B:THR71
|
2.6
|
15.4
|
0.6
|
|
HH12
|
A:ARG75
|
2.6
|
10.4
|
0.2
|
|
HH22
|
A:ARG75
|
2.7
|
7.4
|
0.2
|
|
HH22
|
A:ARG75
|
2.7
|
12.6
|
0.4
|
|
OG1
|
B:THR71
|
2.7
|
13.3
|
0.2
|
|
HA3
|
A:GLY72
|
2.8
|
13.1
|
0.1
|
|
NH1
|
A:ARG75
|
2.9
|
10.7
|
0.3
|
|
OG1
|
B:THR71
|
2.9
|
12.9
|
0.3
|
|
O
|
B:HOH412
|
2.9
|
23.9
|
0.4
|
|
NH2
|
A:ARG75
|
3.0
|
8.6
|
0.3
|
|
HB2
|
B:PRO85
|
3.0
|
9.2
|
0.4
|
|
HB2
|
B:PRO85
|
3.0
|
10.2
|
0.4
|
|
OG1
|
B:THR71
|
3.1
|
12.8
|
0.6
|
|
O
|
A:HOH381
|
3.1
|
18.8
|
0.3
|
|
HD2
|
A:PRO73
|
3.1
|
15.8
|
0.4
|
|
HG3
|
A:PRO85
|
3.2
|
12.5
|
0.3
|
|
NH1
|
A:ARG75
|
3.2
|
9.1
|
0.4
|
|
HB2
|
B:PRO85
|
3.2
|
10.2
|
0.2
|
|
HG3
|
A:PRO85
|
3.2
|
11.9
|
0.4
|
|
HD2
|
A:PRO73
|
3.2
|
15.7
|
0.2
|
|
HG3
|
A:PRO85
|
3.3
|
10.7
|
0.3
|
|
HB
|
B:THR71
|
3.4
|
14.3
|
0.6
|
|
CZ
|
A:ARG75
|
3.4
|
7.7
|
0.3
|
|
HB
|
B:THR71
|
3.4
|
14.2
|
0.2
|
|
NH1
|
A:ARG75
|
3.4
|
8.7
|
0.2
|
|
CA
|
A:GLY72
|
3.4
|
11.7
|
0.3
|
|
HB
|
B:THR71
|
3.4
|
16.7
|
0.3
|
|
NH2
|
A:ARG75
|
3.5
|
10.5
|
0.4
|
|
NH2
|
A:ARG75
|
3.5
|
6.2
|
0.2
|
|
CA
|
A:GLY72
|
3.5
|
11.9
|
0.5
|
|
CB
|
B:THR71
|
3.6
|
11.8
|
0.2
|
|
HH11
|
A:ARG75
|
3.6
|
12.9
|
0.3
|
|
HA2
|
A:GLY72
|
3.7
|
14.0
|
0.3
|
|
CB
|
B:THR71
|
3.7
|
13.9
|
0.3
|
|
HG21
|
B:THR71
|
3.7
|
12.0
|
0.2
|
|
HG2
|
A:PRO85
|
3.7
|
10.7
|
0.3
|
|
HH21
|
A:ARG75
|
3.7
|
10.3
|
0.3
|
|
CB
|
B:THR71
|
3.7
|
11.9
|
0.6
|
|
HD2
|
A:PRO73
|
3.8
|
16.0
|
0.4
|
|
HG2
|
A:PRO85
|
3.8
|
11.9
|
0.4
|
|
CZ
|
A:ARG75
|
3.8
|
7.5
|
0.4
|
|
HG21
|
B:THR71
|
3.8
|
18.1
|
0.3
|
|
CA
|
A:GLY72
|
3.8
|
10.9
|
0.1
|
|
HH11
|
A:ARG75
|
3.8
|
10.9
|
0.4
|
|
HG2
|
A:PRO85
|
3.8
|
12.5
|
0.3
|
|
O
|
B:HOH412
|
3.8
|
24.8
|
0.6
|
|
O
|
A:THR71
|
3.9
|
13.0
|
0.6
|
|
CB
|
B:PRO85
|
3.9
|
8.5
|
0.4
|
|
CB
|
B:PRO85
|
3.9
|
7.7
|
0.4
|
|
CZ
|
A:ARG75
|
3.9
|
7.2
|
0.2
|
|
CG
|
A:PRO85
|
3.9
|
10.4
|
0.3
|
|
CG
|
A:PRO85
|
3.9
|
9.9
|
0.4
|
|
HB3
|
B:PRO85
|
3.9
|
10.2
|
0.4
|
|
CG
|
A:PRO85
|
4.0
|
8.9
|
0.3
|
|
HA2
|
A:GLY72
|
4.0
|
14.3
|
0.5
|
|
CB
|
B:PRO85
|
4.0
|
8.5
|
0.2
|
|
O
|
A:THR71
|
4.1
|
11.8
|
0.0
|
|
HH11
|
A:ARG75
|
4.1
|
10.4
|
0.2
|
|
CD
|
A:PRO73
|
4.1
|
13.2
|
0.4
|
|
HB3
|
B:PRO85
|
4.1
|
9.2
|
0.4
|
|
CD
|
A:PRO73
|
4.1
|
13.1
|
0.2
|
|
N
|
A:GLY72
|
4.1
|
11.6
|
0.5
|
|
O
|
A:HOH381
|
4.2
|
38.4
|
0.7
|
|
HD3
|
A:PRO73
|
4.2
|
16.0
|
0.4
|
|
CG2
|
B:THR71
|
4.2
|
10.0
|
0.2
|
|
HA2
|
A:GLY72
|
4.2
|
13.1
|
0.1
|
|
HH21
|
A:ARG75
|
4.2
|
7.4
|
0.2
|
|
HH21
|
A:ARG75
|
4.2
|
12.6
|
0.4
|
|
N
|
A:GLY72
|
4.2
|
10.8
|
0.3
|
|
CG2
|
B:THR71
|
4.2
|
15.1
|
0.3
|
|
HB3
|
B:PRO85
|
4.2
|
10.2
|
0.2
|
|
CD
|
A:PRO73
|
4.3
|
13.3
|
0.4
|
|
C
|
A:GLY72
|
4.3
|
10.1
|
0.5
|
|
C
|
A:GLY72
|
4.3
|
8.8
|
0.3
|
|
O
|
A:THR71
|
4.3
|
11.5
|
0.4
|
|
O
|
B:THR71
|
4.3
|
12.8
|
0.6
|
|
HG2
|
B:PRO85
|
4.4
|
9.9
|
0.2
|
|
HG2
|
B:PRO85
|
4.4
|
10.2
|
0.4
|
|
C
|
A:THR71
|
4.4
|
12.5
|
0.6
|
|
N
|
A:PRO73
|
4.5
|
11.0
|
0.2
|
|
HG21
|
B:THR71
|
4.5
|
15.7
|
0.6
|
|
N
|
A:PRO73
|
4.5
|
10.4
|
0.4
|
|
N
|
A:GLY72
|
4.5
|
10.3
|
0.1
|
|
C
|
A:THR71
|
4.5
|
11.4
|
0.4
|
|
C
|
A:GLY72
|
4.6
|
12.2
|
0.1
|
|
CG
|
B:PRO85
|
4.6
|
8.5
|
0.4
|
|
HG23
|
B:THR71
|
4.6
|
18.1
|
0.3
|
|
HD3
|
A:PRO73
|
4.6
|
15.7
|
0.2
|
|
HG3
|
B:PRO85
|
4.6
|
10.2
|
0.4
|
|
N
|
A:PRO73
|
4.6
|
10.9
|
0.4
|
|
H
|
A:GLY72
|
4.6
|
13.9
|
0.4
|
|
HG2
|
A:PRO73
|
4.6
|
18.4
|
0.4
|
|
HD3
|
A:PRO73
|
4.6
|
15.8
|
0.4
|
|
C
|
A:THR71
|
4.6
|
11.5
|
0.0
|
|
CG
|
B:PRO85
|
4.6
|
8.3
|
0.2
|
|
HG23
|
B:THR71
|
4.7
|
12.0
|
0.2
|
|
HG3
|
B:PRO85
|
4.7
|
9.9
|
0.2
|
|
NE
|
A:ARG75
|
4.7
|
7.9
|
0.3
|
|
HG2
|
B:PRO85
|
4.7
|
10.4
|
0.4
|
|
C
|
B:THR71
|
4.7
|
10.8
|
0.6
|
|
HB2
|
A:PRO85
|
4.7
|
10.7
|
0.4
|
|
CG2
|
B:THR71
|
4.8
|
13.0
|
0.6
|
|
CB
|
A:PRO85
|
4.8
|
8.9
|
0.4
|
|
CB
|
A:PRO85
|
4.8
|
9.2
|
0.3
|
|
HB2
|
A:PRO85
|
4.8
|
11.1
|
0.3
|
|
CG
|
B:PRO85
|
4.8
|
8.7
|
0.4
|
|
CA
|
B:THR71
|
4.8
|
10.8
|
0.6
|
|
HB3
|
A:PRO85
|
4.8
|
11.1
|
0.3
|
|
HB3
|
A:PRO85
|
4.9
|
10.7
|
0.4
|
|
CA
|
B:THR71
|
4.9
|
11.6
|
0.2
|
|
HG3
|
B:PRO85
|
4.9
|
10.4
|
0.4
|
|
HG22
|
B:THR71
|
4.9
|
12.0
|
0.2
|
|
HB3
|
B:ASP100
|
4.9
|
11.5
|
0.4
|
|
CG
|
A:PRO73
|
4.9
|
15.3
|
0.4
|
|
HB2
|
A:PRO85
|
4.9
|
11.6
|
0.3
|
|
HG2
|
A:PRO73
|
4.9
|
17.6
|
0.2
|
|
CB
|
A:PRO85
|
4.9
|
9.6
|
0.3
|
|
CA
|
B:PRO85
|
5.0
|
7.2
|
0.4
|
|
OG1
|
A:THR71
|
5.0
|
10.2
|
0.4
|
|
Chlorine binding site 2 out
of 4 in 7ry4
Go back to
Chlorine Binding Sites List in 7ry4
Chlorine binding site 2 out
of 4 in the Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog 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 Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Cl201
b:18.0
occ:0.61
|
CL
|
A:CL201
|
0.0
|
18.0
|
0.6
|
|
CL
|
A:CL201
|
0.8
|
17.0
|
0.4
|
|
HH22
|
A:ARG75
|
2.1
|
10.3
|
0.3
|
|
HG1
|
B:THR71
|
2.1
|
16.0
|
0.2
|
|
HH12
|
A:ARG75
|
2.2
|
12.9
|
0.3
|
|
HG1
|
B:THR71
|
2.3
|
15.5
|
0.3
|
|
HH12
|
A:ARG75
|
2.3
|
10.9
|
0.4
|
|
O
|
B:HOH412
|
2.3
|
23.9
|
0.4
|
|
HG1
|
B:THR71
|
2.4
|
15.4
|
0.6
|
|
HH22
|
A:ARG75
|
2.5
|
12.6
|
0.4
|
|
HH22
|
A:ARG75
|
2.6
|
7.4
|
0.2
|
|
HA3
|
A:GLY72
|
2.7
|
14.0
|
0.3
|
|
HA3
|
A:GLY72
|
2.7
|
14.3
|
0.5
|
|
HD2
|
A:PRO73
|
2.7
|
15.8
|
0.4
|
|
HH12
|
A:ARG75
|
2.7
|
10.4
|
0.2
|
|
HD2
|
A:PRO73
|
2.8
|
15.7
|
0.2
|
|
NH2
|
A:ARG75
|
2.8
|
8.6
|
0.3
|
|
NH1
|
A:ARG75
|
2.9
|
10.7
|
0.3
|
|
OG1
|
B:THR71
|
2.9
|
13.3
|
0.2
|
|
HA3
|
A:GLY72
|
3.0
|
13.1
|
0.1
|
|
O
|
A:HOH381
|
3.0
|
18.8
|
0.3
|
|
OG1
|
B:THR71
|
3.1
|
12.8
|
0.6
|
|
O
|
B:HOH412
|
3.1
|
24.8
|
0.6
|
|
OG1
|
B:THR71
|
3.1
|
12.9
|
0.3
|
|
NH1
|
A:ARG75
|
3.1
|
9.1
|
0.4
|
|
NH2
|
A:ARG75
|
3.2
|
10.5
|
0.4
|
|
HG21
|
B:THR71
|
3.2
|
12.0
|
0.2
|
|
HB
|
B:THR71
|
3.3
|
14.3
|
0.6
|
|
O
|
B:HOH377
|
3.3
|
19.8
|
1.0
|
|
CZ
|
A:ARG75
|
3.3
|
7.7
|
0.3
|
|
HD2
|
A:PRO73
|
3.3
|
16.0
|
0.4
|
|
HB
|
B:THR71
|
3.3
|
14.2
|
0.2
|
|
NH2
|
A:ARG75
|
3.3
|
6.2
|
0.2
|
|
HG21
|
B:THR71
|
3.4
|
18.1
|
0.3
|
|
NH1
|
A:ARG75
|
3.4
|
8.7
|
0.2
|
|
HB
|
B:THR71
|
3.5
|
16.7
|
0.3
|
|
HB2
|
B:PRO85
|
3.5
|
9.2
|
0.4
|
|
CB
|
B:THR71
|
3.5
|
11.8
|
0.2
|
|
HH21
|
A:ARG75
|
3.5
|
10.3
|
0.3
|
|
HB2
|
B:PRO85
|
3.5
|
10.2
|
0.4
|
|
CA
|
A:GLY72
|
3.5
|
11.7
|
0.3
|
|
HA2
|
A:GLY72
|
3.6
|
14.0
|
0.3
|
|
CZ
|
A:ARG75
|
3.6
|
7.5
|
0.4
|
|
CA
|
A:GLY72
|
3.6
|
11.9
|
0.5
|
|
HB2
|
B:PRO85
|
3.6
|
10.2
|
0.2
|
|
HH11
|
A:ARG75
|
3.6
|
12.9
|
0.3
|
|
CB
|
B:THR71
|
3.7
|
11.9
|
0.6
|
|
CD
|
A:PRO73
|
3.7
|
13.2
|
0.4
|
|
CB
|
B:THR71
|
3.7
|
13.9
|
0.3
|
|
CD
|
A:PRO73
|
3.7
|
13.1
|
0.2
|
|
HD3
|
A:PRO73
|
3.7
|
16.0
|
0.4
|
|
HG3
|
A:PRO85
|
3.8
|
12.5
|
0.3
|
|
HH11
|
A:ARG75
|
3.8
|
10.9
|
0.4
|
|
CZ
|
A:ARG75
|
3.8
|
7.2
|
0.2
|
|
HG3
|
A:PRO85
|
3.8
|
11.9
|
0.4
|
|
CG2
|
B:THR71
|
3.8
|
10.0
|
0.2
|
|
CD
|
A:PRO73
|
3.9
|
13.3
|
0.4
|
|
O
|
A:HOH381
|
3.9
|
38.4
|
0.7
|
|
CA
|
A:GLY72
|
3.9
|
10.9
|
0.1
|
|
HH21
|
A:ARG75
|
3.9
|
12.6
|
0.4
|
|
HG3
|
A:PRO85
|
3.9
|
10.7
|
0.3
|
|
CG2
|
B:THR71
|
4.0
|
15.1
|
0.3
|
|
HA2
|
A:GLY72
|
4.0
|
14.3
|
0.5
|
|
HH21
|
A:ARG75
|
4.0
|
7.4
|
0.2
|
|
HG21
|
B:THR71
|
4.0
|
15.7
|
0.6
|
|
HA2
|
A:GLY72
|
4.1
|
13.1
|
0.1
|
|
HD3
|
A:PRO73
|
4.1
|
15.7
|
0.2
|
|
HG2
|
A:PRO73
|
4.1
|
18.4
|
0.4
|
|
HD3
|
A:PRO73
|
4.1
|
15.8
|
0.4
|
|
HH11
|
A:ARG75
|
4.1
|
10.4
|
0.2
|
|
O
|
A:THR71
|
4.3
|
13.0
|
0.6
|
|
N
|
A:PRO73
|
4.3
|
11.0
|
0.2
|
|
HG23
|
B:THR71
|
4.3
|
18.1
|
0.3
|
|
HB3
|
B:ASP100
|
4.3
|
11.5
|
0.4
|
|
C
|
A:GLY72
|
4.3
|
10.1
|
0.5
|
|
C
|
A:GLY72
|
4.4
|
8.8
|
0.3
|
|
HG2
|
A:PRO85
|
4.4
|
10.7
|
0.3
|
|
N
|
A:PRO73
|
4.4
|
10.4
|
0.4
|
|
O
|
A:THR71
|
4.4
|
11.8
|
0.0
|
|
HG2
|
A:PRO85
|
4.4
|
11.9
|
0.4
|
|
HG23
|
B:THR71
|
4.4
|
12.0
|
0.2
|
|
N
|
A:PRO73
|
4.4
|
10.9
|
0.4
|
|
CB
|
B:PRO85
|
4.4
|
7.7
|
0.4
|
|
CB
|
B:PRO85
|
4.4
|
8.5
|
0.4
|
|
CG
|
A:PRO73
|
4.4
|
15.3
|
0.4
|
|
CG2
|
B:THR71
|
4.4
|
13.0
|
0.6
|
|
HG2
|
A:PRO73
|
4.5
|
17.6
|
0.2
|
|
HG2
|
A:PRO85
|
4.5
|
12.5
|
0.3
|
|
N
|
A:GLY72
|
4.5
|
11.6
|
0.5
|
|
HG22
|
B:THR71
|
4.5
|
12.0
|
0.2
|
|
N
|
A:GLY72
|
4.5
|
10.8
|
0.3
|
|
HB3
|
B:PRO85
|
4.5
|
10.2
|
0.4
|
|
CB
|
B:PRO85
|
4.6
|
8.5
|
0.2
|
|
CG
|
A:PRO85
|
4.6
|
9.9
|
0.4
|
|
CG
|
A:PRO85
|
4.6
|
10.4
|
0.3
|
|
C
|
A:GLY72
|
4.6
|
12.2
|
0.1
|
|
O
|
A:THR71
|
4.6
|
11.5
|
0.4
|
|
NE
|
A:ARG75
|
4.6
|
7.9
|
0.3
|
|
CG
|
A:PRO85
|
4.6
|
8.9
|
0.3
|
|
HB3
|
B:PRO85
|
4.7
|
9.2
|
0.4
|
|
CG
|
A:PRO73
|
4.7
|
14.7
|
0.2
|
|
OD1
|
B:ASP100
|
4.7
|
15.3
|
0.4
|
|
O
|
B:THR71
|
4.7
|
12.8
|
0.6
|
|
OD1
|
B:ASP100
|
4.7
|
13.2
|
0.2
|
|
HB3
|
B:ASP100
|
4.8
|
10.8
|
0.3
|
|
HB3
|
B:PRO85
|
4.8
|
10.2
|
0.2
|
|
HG22
|
B:THR71
|
4.8
|
18.1
|
0.3
|
|
HG3
|
A:PRO73
|
4.8
|
18.4
|
0.4
|
|
C
|
A:THR71
|
4.8
|
12.5
|
0.6
|
|
N
|
A:GLY72
|
4.8
|
10.3
|
0.1
|
|
HB3
|
B:ASP100
|
4.8
|
10.6
|
0.2
|
|
O
|
B:HOH414
|
4.9
|
29.5
|
0.5
|
|
C
|
A:THR71
|
4.9
|
11.4
|
0.4
|
|
CA
|
B:THR71
|
4.9
|
10.8
|
0.6
|
|
NE
|
A:ARG75
|
4.9
|
8.3
|
0.4
|
|
HG2
|
B:PRO85
|
4.9
|
9.9
|
0.2
|
|
O
|
B:HOH410
|
5.0
|
27.6
|
0.5
|
|
H
|
A:GLY72
|
5.0
|
13.9
|
0.4
|
|
HG2
|
B:PRO85
|
5.0
|
10.2
|
0.4
|
|
CA
|
B:THR71
|
5.0
|
11.6
|
0.2
|
|
C
|
A:THR71
|
5.0
|
11.5
|
0.0
|
|
Chlorine binding site 3 out
of 4 in 7ry4
Go back to
Chlorine Binding Sites List in 7ry4
Chlorine binding site 3 out
of 4 in the Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 3 of Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl201
b:19.7
occ:0.71
|
CL
|
B:CL201
|
0.0
|
19.7
|
0.7
|
|
CL
|
B:CL201
|
0.8
|
14.1
|
0.3
|
|
HG1
|
A:THR71
|
2.0
|
12.2
|
0.4
|
|
HH12
|
B:ARG75
|
2.1
|
11.1
|
0.5
|
|
HH22
|
B:ARG75
|
2.3
|
13.0
|
0.5
|
|
HH12
|
B:ARG75
|
2.4
|
12.5
|
0.2
|
|
HG1
|
A:THR71
|
2.4
|
15.7
|
0.0
|
|
HH12
|
B:ARG75
|
2.5
|
10.2
|
0.3
|
|
HH22
|
B:ARG75
|
2.5
|
8.9
|
0.3
|
|
HA3
|
B:GLY72
|
2.5
|
13.6
|
0.5
|
|
HH22
|
B:ARG75
|
2.6
|
13.1
|
0.2
|
|
HG1
|
A:THR71
|
2.6
|
17.5
|
0.6
|
|
HA3
|
B:GLY72
|
2.6
|
13.4
|
0.3
|
|
OG1
|
A:THR71
|
2.7
|
10.2
|
0.4
|
|
HA3
|
B:GLY72
|
2.8
|
10.5
|
0.2
|
|
O
|
B:HOH377
|
2.8
|
19.8
|
1.0
|
|
HD2
|
B:PRO73
|
2.8
|
16.5
|
0.4
|
|
NH1
|
B:ARG75
|
2.9
|
9.3
|
0.5
|
|
OG1
|
A:THR71
|
2.9
|
13.1
|
0.0
|
|
HB2
|
A:PRO85
|
3.0
|
11.1
|
0.3
|
|
OG1
|
A:THR71
|
3.0
|
14.6
|
0.6
|
|
HB2
|
A:PRO85
|
3.0
|
11.6
|
0.3
|
|
NH2
|
B:ARG75
|
3.1
|
10.8
|
0.5
|
|
HB2
|
A:PRO85
|
3.1
|
10.7
|
0.4
|
|
HD2
|
B:PRO73
|
3.1
|
13.6
|
0.3
|
|
HG3
|
B:PRO85
|
3.2
|
10.4
|
0.4
|
|
NH1
|
B:ARG75
|
3.2
|
10.4
|
0.2
|
|
NH1
|
B:ARG75
|
3.2
|
8.5
|
0.3
|
|
O
|
B:HOH350
|
3.2
|
37.8
|
1.0
|
|
NH2
|
B:ARG75
|
3.2
|
7.4
|
0.3
|
|
HG3
|
B:PRO85
|
3.3
|
10.2
|
0.4
|
|
HB
|
A:THR71
|
3.3
|
14.9
|
0.4
|
|
NH2
|
B:ARG75
|
3.3
|
10.9
|
0.2
|
|
HB
|
A:THR71
|
3.4
|
17.6
|
0.6
|
|
CZ
|
B:ARG75
|
3.4
|
10.6
|
0.5
|
|
HG21
|
A:THR71
|
3.4
|
17.3
|
0.4
|
|
CB
|
A:THR71
|
3.5
|
12.4
|
0.4
|
|
CA
|
B:GLY72
|
3.5
|
11.4
|
0.5
|
|
HB
|
A:THR71
|
3.5
|
15.9
|
0.0
|
|
HG3
|
B:PRO85
|
3.5
|
9.9
|
0.2
|
|
CA
|
B:GLY72
|
3.5
|
11.1
|
0.3
|
|
HH11
|
B:ARG75
|
3.6
|
11.1
|
0.5
|
|
O
|
A:HOH329
|
3.6
|
30.0
|
1.0
|
|
CZ
|
B:ARG75
|
3.7
|
7.0
|
0.3
|
|
HD2
|
B:PRO73
|
3.7
|
12.4
|
0.3
|
|
CZ
|
B:ARG75
|
3.7
|
7.4
|
0.2
|
|
CB
|
A:THR71
|
3.7
|
14.6
|
0.6
|
|
CA
|
B:GLY72
|
3.7
|
8.7
|
0.2
|
|
CD
|
B:PRO73
|
3.8
|
13.7
|
0.4
|
|
CB
|
A:THR71
|
3.8
|
13.3
|
0.0
|
|
HH21
|
B:ARG75
|
3.8
|
13.0
|
0.5
|
|
HA2
|
B:GLY72
|
3.8
|
13.6
|
0.5
|
|
HH11
|
B:ARG75
|
3.9
|
12.5
|
0.2
|
|
CB
|
A:PRO85
|
3.9
|
9.2
|
0.3
|
|
HG2
|
B:PRO85
|
3.9
|
10.4
|
0.4
|
|
HA2
|
B:GLY72
|
3.9
|
13.4
|
0.3
|
|
HH11
|
B:ARG75
|
3.9
|
10.2
|
0.3
|
|
HG2
|
B:PRO85
|
3.9
|
10.2
|
0.4
|
|
HH21
|
B:ARG75
|
3.9
|
8.9
|
0.3
|
|
CB
|
A:PRO85
|
3.9
|
9.6
|
0.3
|
|
CG
|
B:PRO85
|
4.0
|
8.7
|
0.4
|
|
CG2
|
A:THR71
|
4.0
|
14.4
|
0.4
|
|
O
|
B:THR71
|
4.0
|
12.8
|
0.6
|
|
HG2
|
B:PRO85
|
4.0
|
9.9
|
0.2
|
|
HB3
|
A:PRO85
|
4.0
|
11.1
|
0.3
|
|
CB
|
A:PRO85
|
4.0
|
8.9
|
0.4
|
|
CG
|
B:PRO85
|
4.0
|
8.5
|
0.4
|
|
HH21
|
B:ARG75
|
4.0
|
13.1
|
0.2
|
|
CD
|
B:PRO73
|
4.1
|
11.3
|
0.3
|
|
HG21
|
A:THR71
|
4.1
|
16.9
|
0.0
|
|
HB3
|
A:PRO85
|
4.1
|
11.6
|
0.3
|
|
HB3
|
A:PRO85
|
4.1
|
10.7
|
0.4
|
|
HA2
|
B:GLY72
|
4.2
|
10.5
|
0.2
|
|
O
|
B:THR71
|
4.2
|
13.0
|
0.3
|
|
HD3
|
B:PRO73
|
4.2
|
16.5
|
0.4
|
|
CG
|
B:PRO85
|
4.2
|
8.3
|
0.2
|
|
N
|
B:PRO73
|
4.3
|
9.5
|
0.4
|
|
N
|
B:GLY72
|
4.3
|
9.7
|
0.3
|
|
C
|
B:GLY72
|
4.3
|
11.0
|
0.5
|
|
C
|
B:GLY72
|
4.3
|
11.3
|
0.3
|
|
N
|
B:GLY72
|
4.3
|
11.0
|
0.5
|
|
N
|
B:GLY72
|
4.4
|
9.1
|
0.2
|
|
HD3
|
B:PRO73
|
4.4
|
12.4
|
0.3
|
|
CD
|
B:PRO73
|
4.4
|
10.3
|
0.3
|
|
HG21
|
A:THR71
|
4.4
|
17.2
|
0.6
|
|
HG23
|
A:THR71
|
4.4
|
17.3
|
0.4
|
|
HG2
|
A:PRO85
|
4.4
|
10.7
|
0.3
|
|
O
|
A:THR71
|
4.5
|
13.0
|
0.6
|
|
HG2
|
B:PRO73
|
4.5
|
18.3
|
0.4
|
|
C
|
B:THR71
|
4.5
|
10.8
|
0.6
|
|
HD3
|
B:PRO73
|
4.5
|
13.6
|
0.3
|
|
N
|
B:PRO73
|
4.5
|
11.2
|
0.3
|
|
CG2
|
A:THR71
|
4.5
|
14.1
|
0.0
|
|
C
|
B:THR71
|
4.6
|
10.4
|
0.3
|
|
C
|
B:GLY72
|
4.6
|
10.0
|
0.2
|
|
HG2
|
A:PRO85
|
4.6
|
12.5
|
0.3
|
|
O
|
B:THR71
|
4.6
|
11.3
|
0.2
|
|
CG
|
A:PRO85
|
4.6
|
8.9
|
0.3
|
|
HG2
|
A:PRO85
|
4.7
|
11.9
|
0.4
|
|
CG2
|
A:THR71
|
4.7
|
14.3
|
0.6
|
|
N
|
B:PRO73
|
4.7
|
9.2
|
0.3
|
|
H
|
B:GLY72
|
4.7
|
11.6
|
0.2
|
|
CG
|
A:PRO85
|
4.7
|
10.4
|
0.3
|
|
CG
|
B:PRO73
|
4.7
|
15.2
|
0.4
|
|
HG22
|
A:THR71
|
4.7
|
17.3
|
0.4
|
|
HG3
|
A:PRO85
|
4.7
|
10.7
|
0.3
|
|
HB3
|
B:PRO85
|
4.7
|
10.2
|
0.4
|
|
NE
|
B:ARG75
|
4.8
|
9.2
|
0.5
|
|
HB2
|
B:PRO85
|
4.8
|
10.2
|
0.4
|
|
CB
|
B:PRO85
|
4.8
|
8.5
|
0.4
|
|
C
|
B:THR71
|
4.8
|
11.8
|
0.2
|
|
HG2
|
B:PRO73
|
4.8
|
15.3
|
0.3
|
|
C
|
A:THR71
|
4.8
|
12.5
|
0.6
|
|
HG3
|
A:PRO85
|
4.8
|
12.5
|
0.3
|
|
CG
|
A:PRO85
|
4.8
|
9.9
|
0.4
|
|
CA
|
A:THR71
|
4.8
|
12.1
|
0.6
|
|
O
|
A:THR71
|
4.9
|
11.8
|
0.0
|
|
CA
|
A:THR71
|
4.9
|
12.4
|
0.4
|
|
HB3
|
A:ASP100
|
4.9
|
12.6
|
0.2
|
|
HB3
|
A:ASP100
|
4.9
|
12.9
|
0.4
|
|
H
|
B:GLY72
|
4.9
|
10.9
|
0.3
|
|
HG3
|
A:PRO85
|
4.9
|
11.9
|
0.4
|
|
NE
|
B:ARG75
|
5.0
|
9.1
|
0.3
|
|
CA
|
A:PRO85
|
5.0
|
9.2
|
0.3
|
|
H
|
B:GLY72
|
5.0
|
13.2
|
0.6
|
|
Chlorine binding site 4 out
of 4 in 7ry4
Go back to
Chlorine Binding Sites List in 7ry4
Chlorine binding site 4 out
of 4 in the Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K
 Mono view
 Stereo pair view
|
|
A full contact list of Chlorine with other atoms in the Cl binding
site number 4 of Multi-Conformer Model of Ketosteroid Isomerase Y57F/D40N Mutant From Pseudomonas Putida (Pksi) Bound to A Transition State Analog at 250 K within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Cl201
b:14.1
occ:0.29
|
CL
|
B:CL201
|
0.0
|
14.1
|
0.3
|
|
CL
|
B:CL201
|
0.8
|
19.7
|
0.7
|
|
HG1
|
A:THR71
|
2.2
|
12.2
|
0.4
|
|
HH12
|
B:ARG75
|
2.2
|
11.1
|
0.5
|
|
HH22
|
B:ARG75
|
2.3
|
13.0
|
0.5
|
|
HD2
|
B:PRO73
|
2.4
|
16.5
|
0.4
|
|
HG1
|
A:THR71
|
2.4
|
15.7
|
0.0
|
|
HH12
|
B:ARG75
|
2.5
|
12.5
|
0.2
|
|
HH22
|
B:ARG75
|
2.5
|
13.1
|
0.2
|
|
HG1
|
A:THR71
|
2.5
|
17.5
|
0.6
|
|
HH22
|
B:ARG75
|
2.6
|
8.9
|
0.3
|
|
HA3
|
B:GLY72
|
2.7
|
13.6
|
0.5
|
|
HD2
|
B:PRO73
|
2.7
|
13.6
|
0.3
|
|
HA3
|
B:GLY72
|
2.7
|
13.4
|
0.3
|
|
HA3
|
B:GLY72
|
2.8
|
10.5
|
0.2
|
|
HH12
|
B:ARG75
|
2.8
|
10.2
|
0.3
|
|
O
|
A:HOH329
|
2.8
|
30.0
|
1.0
|
|
NH1
|
B:ARG75
|
3.0
|
9.3
|
0.5
|
|
O
|
B:HOH350
|
3.0
|
37.8
|
1.0
|
|
NH2
|
B:ARG75
|
3.0
|
10.8
|
0.5
|
|
OG1
|
A:THR71
|
3.0
|
10.2
|
0.4
|
|
HG21
|
A:THR71
|
3.0
|
17.3
|
0.4
|
|
OG1
|
A:THR71
|
3.1
|
13.1
|
0.0
|
|
OG1
|
A:THR71
|
3.1
|
14.6
|
0.6
|
|
HD2
|
B:PRO73
|
3.2
|
12.4
|
0.3
|
|
HB
|
A:THR71
|
3.3
|
17.6
|
0.6
|
|
NH1
|
B:ARG75
|
3.3
|
10.4
|
0.2
|
|
NH2
|
B:ARG75
|
3.3
|
7.4
|
0.3
|
|
NH2
|
B:ARG75
|
3.3
|
10.9
|
0.2
|
|
HB
|
A:THR71
|
3.3
|
14.9
|
0.4
|
|
CD
|
B:PRO73
|
3.4
|
13.7
|
0.4
|
|
NH1
|
B:ARG75
|
3.4
|
8.5
|
0.3
|
|
CZ
|
B:ARG75
|
3.4
|
10.6
|
0.5
|
|
O
|
B:HOH377
|
3.4
|
19.8
|
1.0
|
|
HB
|
A:THR71
|
3.5
|
15.9
|
0.0
|
|
CB
|
A:THR71
|
3.5
|
12.4
|
0.4
|
|
CA
|
B:GLY72
|
3.5
|
11.4
|
0.5
|
|
CA
|
B:GLY72
|
3.6
|
11.1
|
0.3
|
|
HB2
|
A:PRO85
|
3.6
|
11.1
|
0.3
|
|
HB2
|
A:PRO85
|
3.6
|
11.6
|
0.3
|
|
CD
|
B:PRO73
|
3.6
|
11.3
|
0.3
|
|
HA2
|
B:GLY72
|
3.7
|
13.6
|
0.5
|
|
CB
|
A:THR71
|
3.7
|
14.6
|
0.6
|
|
HH11
|
B:ARG75
|
3.7
|
11.1
|
0.5
|
|
HB2
|
A:PRO85
|
3.7
|
10.7
|
0.4
|
|
CA
|
B:GLY72
|
3.7
|
8.7
|
0.2
|
|
HD3
|
B:PRO73
|
3.7
|
16.5
|
0.4
|
|
HG21
|
A:THR71
|
3.7
|
16.9
|
0.0
|
|
HH21
|
B:ARG75
|
3.7
|
13.0
|
0.5
|
|
CG2
|
A:THR71
|
3.7
|
14.4
|
0.4
|
|
CZ
|
B:ARG75
|
3.7
|
7.0
|
0.3
|
|
CB
|
A:THR71
|
3.7
|
13.3
|
0.0
|
|
CZ
|
B:ARG75
|
3.8
|
7.4
|
0.2
|
|
HG3
|
B:PRO85
|
3.8
|
10.4
|
0.4
|
|
HA2
|
B:GLY72
|
3.8
|
13.4
|
0.3
|
|
HD3
|
B:PRO73
|
3.9
|
12.4
|
0.3
|
|
HH21
|
B:ARG75
|
3.9
|
8.9
|
0.3
|
|
CD
|
B:PRO73
|
3.9
|
10.3
|
0.3
|
|
HG3
|
B:PRO85
|
3.9
|
10.2
|
0.4
|
|
HA2
|
B:GLY72
|
4.0
|
10.5
|
0.2
|
|
HH11
|
B:ARG75
|
4.0
|
12.5
|
0.2
|
|
HG21
|
A:THR71
|
4.0
|
17.2
|
0.6
|
|
HH21
|
B:ARG75
|
4.0
|
13.1
|
0.2
|
|
HD3
|
B:PRO73
|
4.0
|
13.6
|
0.3
|
|
HG2
|
B:PRO73
|
4.1
|
18.3
|
0.4
|
|
HH11
|
B:ARG75
|
4.1
|
10.2
|
0.3
|
|
N
|
B:PRO73
|
4.1
|
9.5
|
0.4
|
|
HG3
|
B:PRO85
|
4.2
|
9.9
|
0.2
|
|
HG23
|
A:THR71
|
4.2
|
17.3
|
0.4
|
|
O
|
B:THR71
|
4.2
|
12.8
|
0.6
|
|
CG2
|
A:THR71
|
4.3
|
14.1
|
0.0
|
|
CG
|
B:PRO73
|
4.3
|
15.2
|
0.4
|
|
C
|
B:GLY72
|
4.3
|
11.0
|
0.5
|
|
O
|
B:THR71
|
4.3
|
13.0
|
0.3
|
|
N
|
B:PRO73
|
4.3
|
11.2
|
0.3
|
|
C
|
B:GLY72
|
4.3
|
11.3
|
0.3
|
|
HG2
|
B:PRO73
|
4.4
|
15.3
|
0.3
|
|
CG2
|
A:THR71
|
4.4
|
14.3
|
0.6
|
|
HB3
|
A:ASP100
|
4.4
|
12.6
|
0.2
|
|
HG22
|
A:THR71
|
4.4
|
17.3
|
0.4
|
|
HG2
|
B:PRO85
|
4.4
|
10.4
|
0.4
|
|
HB3
|
A:ASP100
|
4.5
|
12.9
|
0.4
|
|
N
|
B:PRO73
|
4.5
|
9.2
|
0.3
|
|
OD1
|
A:ASP100
|
4.5
|
13.0
|
0.3
|
|
OD1
|
A:ASP100
|
4.5
|
14.8
|
0.4
|
|
C
|
B:GLY72
|
4.5
|
10.0
|
0.2
|
|
CB
|
A:PRO85
|
4.5
|
9.2
|
0.3
|
|
HG2
|
B:PRO85
|
4.5
|
10.2
|
0.4
|
|
N
|
B:GLY72
|
4.5
|
9.1
|
0.2
|
|
N
|
B:GLY72
|
4.6
|
9.7
|
0.3
|
|
N
|
B:GLY72
|
4.6
|
11.0
|
0.5
|
|
CG
|
B:PRO85
|
4.6
|
8.7
|
0.4
|
|
CB
|
A:PRO85
|
4.6
|
9.6
|
0.3
|
|
CG
|
B:PRO73
|
4.6
|
12.7
|
0.3
|
|
HG2
|
B:PRO85
|
4.6
|
9.9
|
0.2
|
|
HG3
|
B:PRO73
|
4.6
|
18.3
|
0.4
|
|
CB
|
A:PRO85
|
4.6
|
8.9
|
0.4
|
|
HB3
|
A:PRO85
|
4.7
|
11.1
|
0.3
|
|
O
|
A:HOH415
|
4.7
|
44.3
|
1.0
|
|
CG
|
B:PRO85
|
4.7
|
8.5
|
0.4
|
|
O
|
B:THR71
|
4.7
|
11.3
|
0.2
|
|
NE
|
B:ARG75
|
4.8
|
9.2
|
0.5
|
|
C
|
B:THR71
|
4.8
|
10.4
|
0.3
|
|
HB3
|
A:PRO85
|
4.8
|
11.6
|
0.3
|
|
O
|
A:THR71
|
4.8
|
13.0
|
0.6
|
|
C
|
B:THR71
|
4.8
|
10.8
|
0.6
|
|
HG23
|
A:THR71
|
4.8
|
16.9
|
0.0
|
|
HB3
|
A:PRO85
|
4.8
|
10.7
|
0.4
|
|
HB3
|
A:ASP100
|
4.8
|
11.0
|
0.3
|
|
CG
|
B:PRO85
|
4.9
|
8.3
|
0.2
|
|
HG3
|
B:PRO73
|
4.9
|
15.3
|
0.3
|
|
CG
|
A:ASP100
|
4.9
|
12.6
|
0.4
|
|
HG22
|
A:THR71
|
5.0
|
16.9
|
0.0
|
|
CA
|
A:THR71
|
5.0
|
12.1
|
0.6
|
|
HG23
|
A:THR71
|
5.0
|
17.2
|
0.6
|
|
NE
|
B:ARG75
|
5.0
|
9.1
|
0.3
|
|
Reference:
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.
Page generated: Sun Jul 13 06:53:04 2025
|
