Calcium in PDB 6sc1: Thermolysin in Complex with Fragment J96
Enzymatic activity of Thermolysin in Complex with Fragment J96
All present enzymatic activity of Thermolysin in Complex with Fragment J96:
3.4.24.27;
Protein crystallography data
The structure of Thermolysin in Complex with Fragment J96, PDB code: 6sc1
was solved by
F.Magari,
A.Heine,
G.Klebe,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
50.00 /
1.56
|
|
Space group
|
P 61 2 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
92.797,
92.797,
129.056,
90.00,
90.00,
120.00
|
|
R / Rfree (%)
|
15.1 /
17.5
|
Other elements in 6sc1:
The structure of Thermolysin in Complex with Fragment J96 also contains other interesting chemical elements:
Calcium Binding Sites:
The binding sites of Calcium atom in the Thermolysin in Complex with Fragment J96
(pdb code 6sc1). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the
Thermolysin in Complex with Fragment J96, PDB code: 6sc1:
Jump to Calcium binding site number:
1;
2;
3;
4;
Calcium binding site 1 out
of 4 in 6sc1
Go back to
Calcium Binding Sites List in 6sc1
Calcium binding site 1 out
of 4 in the Thermolysin in Complex with Fragment J96
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Thermolysin in Complex with Fragment J96 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca402
b:15.2
occ:1.00
|
O
|
E:GLN61
|
2.2
|
15.7
|
1.0
|
|
O
|
E:HOH678
|
2.4
|
17.9
|
1.0
|
|
OD1
|
E:ASP57
|
2.4
|
15.4
|
1.0
|
|
O
|
E:HOH591
|
2.4
|
16.9
|
1.0
|
|
OD1
|
E:ASP59
|
2.4
|
16.2
|
1.0
|
|
O
|
E:HOH571
|
2.4
|
19.5
|
1.0
|
|
OD2
|
E:ASP57
|
2.6
|
14.2
|
1.0
|
|
CG
|
E:ASP57
|
2.8
|
15.4
|
1.0
|
|
H
|
E:GLN61
|
3.3
|
18.6
|
1.0
|
|
CG
|
E:ASP59
|
3.4
|
19.6
|
1.0
|
|
C
|
E:GLN61
|
3.4
|
14.1
|
1.0
|
|
H
|
E:ASP59
|
3.5
|
20.4
|
1.0
|
|
HB2
|
E:GLN61
|
3.7
|
20.8
|
1.0
|
|
OD2
|
E:ASP59
|
3.8
|
21.3
|
1.0
|
|
O
|
E:HOH629
|
4.0
|
22.5
|
1.0
|
|
N
|
E:GLN61
|
4.0
|
15.5
|
1.0
|
|
HA
|
E:PHE62
|
4.0
|
17.9
|
1.0
|
|
CA
|
E:GLN61
|
4.2
|
14.0
|
1.0
|
|
H
|
E:ALA58
|
4.3
|
19.1
|
1.0
|
|
CB
|
E:ASP57
|
4.3
|
13.1
|
1.0
|
|
N
|
E:ASP59
|
4.3
|
17.0
|
1.0
|
|
H
|
E:ASN60
|
4.4
|
16.5
|
1.0
|
|
CB
|
E:GLN61
|
4.4
|
17.3
|
1.0
|
|
O
|
E:HOH711
|
4.4
|
35.8
|
1.0
|
|
N
|
E:PHE62
|
4.5
|
12.6
|
1.0
|
|
O
|
E:HOH615
|
4.5
|
17.2
|
1.0
|
|
OD2
|
E:ASP67
|
4.6
|
14.6
|
1.0
|
|
CB
|
E:ASP59
|
4.6
|
17.4
|
1.0
|
|
O
|
E:HOH531
|
4.7
|
14.4
|
1.0
|
|
N
|
E:ASN60
|
4.7
|
13.8
|
1.0
|
|
HB2
|
E:ASP57
|
4.7
|
15.7
|
1.0
|
|
CA
|
E:PHE62
|
4.7
|
14.9
|
1.0
|
|
N
|
E:ALA58
|
4.7
|
15.9
|
1.0
|
|
HB3
|
E:ASP57
|
4.7
|
15.7
|
1.0
|
|
H
|
E:PHE63
|
4.8
|
19.5
|
1.0
|
|
CA
|
E:ASP59
|
4.8
|
14.4
|
1.0
|
|
O
|
E:HOH703
|
4.8
|
32.2
|
1.0
|
|
HB3
|
E:GLN61
|
4.8
|
20.8
|
1.0
|
|
HA
|
E:ASP57
|
4.9
|
18.6
|
1.0
|
|
C
|
E:ASP59
|
4.9
|
14.6
|
1.0
|
|
Calcium binding site 2 out
of 4 in 6sc1
Go back to
Calcium Binding Sites List in 6sc1
Calcium binding site 2 out
of 4 in the Thermolysin in Complex with Fragment J96
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Thermolysin in Complex with Fragment J96 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca403
b:16.9
occ:1.00
|
O
|
E:ASN183
|
2.3
|
18.7
|
1.0
|
|
OE2
|
E:GLU190
|
2.3
|
17.1
|
1.0
|
|
O
|
E:HOH552
|
2.3
|
17.7
|
1.0
|
|
OD2
|
E:ASP185
|
2.4
|
18.8
|
1.0
|
|
OE2
|
E:GLU177
|
2.4
|
14.8
|
1.0
|
|
O
|
E:HOH540
|
2.4
|
20.4
|
1.0
|
|
CG
|
E:ASP185
|
3.2
|
15.2
|
1.0
|
|
CD
|
E:GLU177
|
3.3
|
13.4
|
1.0
|
|
CD
|
E:GLU190
|
3.3
|
16.8
|
1.0
|
|
C
|
E:ASN183
|
3.4
|
21.0
|
1.0
|
|
HG3
|
E:GLU190
|
3.5
|
20.6
|
1.0
|
|
HA
|
E:PRO184
|
3.6
|
23.1
|
1.0
|
|
OD1
|
E:ASP185
|
3.6
|
15.9
|
1.0
|
|
HB2
|
E:ASN183
|
3.7
|
24.1
|
1.0
|
|
HG2
|
E:GLU190
|
3.7
|
20.6
|
1.0
|
|
HB3
|
E:ASN183
|
3.8
|
24.1
|
1.0
|
|
CG
|
E:GLU190
|
3.8
|
17.2
|
1.0
|
|
OE1
|
E:GLU177
|
3.8
|
14.3
|
1.0
|
|
CA
|
E:CA405
|
3.8
|
14.4
|
1.0
|
|
H
|
E:ASP185
|
4.0
|
20.5
|
1.0
|
|
CB
|
E:ASN183
|
4.1
|
20.1
|
1.0
|
|
OD2
|
E:ASP191
|
4.1
|
20.3
|
1.0
|
|
N
|
E:ASP185
|
4.1
|
17.1
|
1.0
|
|
CA
|
E:PRO184
|
4.1
|
19.2
|
1.0
|
|
HG2
|
E:GLU177
|
4.2
|
17.1
|
1.0
|
|
OD1
|
E:ASP191
|
4.2
|
20.3
|
1.0
|
|
C
|
E:PRO184
|
4.2
|
18.6
|
1.0
|
|
CG
|
E:GLU177
|
4.3
|
14.2
|
1.0
|
|
N
|
E:PRO184
|
4.3
|
20.8
|
1.0
|
|
OE1
|
E:GLU190
|
4.3
|
15.5
|
1.0
|
|
O
|
E:LYS182
|
4.3
|
20.0
|
1.0
|
|
HB3
|
E:ASP185
|
4.3
|
19.2
|
1.0
|
|
HG3
|
E:GLU177
|
4.4
|
17.1
|
1.0
|
|
CB
|
E:ASP185
|
4.4
|
16.0
|
1.0
|
|
CA
|
E:ASN183
|
4.4
|
19.4
|
1.0
|
|
O
|
E:HOH537
|
4.4
|
31.3
|
1.0
|
|
CG
|
E:ASP191
|
4.5
|
17.4
|
1.0
|
|
CA
|
E:ASP185
|
4.9
|
17.3
|
1.0
|
|
O
|
E:PRO184
|
4.9
|
20.5
|
1.0
|
|
Calcium binding site 3 out
of 4 in 6sc1
Go back to
Calcium Binding Sites List in 6sc1
Calcium binding site 3 out
of 4 in the Thermolysin in Complex with Fragment J96
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 3 of Thermolysin in Complex with Fragment J96 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca404
b:18.2
occ:1.00
|
O
|
E:ILE197
|
2.2
|
17.9
|
1.0
|
|
O
|
E:TYR193
|
2.3
|
15.9
|
1.0
|
|
O
|
E:HOH662
|
2.4
|
26.2
|
1.0
|
|
OD1
|
E:ASP200
|
2.4
|
19.5
|
1.0
|
|
O
|
E:HOH562
|
2.4
|
18.9
|
1.0
|
|
OG1
|
E:THR194
|
2.4
|
20.1
|
1.0
|
|
O
|
E:THR194
|
2.4
|
19.8
|
1.0
|
|
C
|
E:THR194
|
3.2
|
21.4
|
1.0
|
|
C
|
E:TYR193
|
3.4
|
17.0
|
1.0
|
|
CB
|
E:THR194
|
3.4
|
19.5
|
1.0
|
|
C
|
E:ILE197
|
3.4
|
22.1
|
1.0
|
|
CG
|
E:ASP200
|
3.4
|
19.8
|
1.0
|
|
HB
|
E:ILE197
|
3.5
|
39.9
|
1.0
|
|
H
|
E:ILE197
|
3.6
|
30.5
|
1.0
|
|
HB
|
E:THR194
|
3.6
|
23.4
|
1.0
|
|
CA
|
E:THR194
|
3.7
|
18.0
|
1.0
|
|
OD2
|
E:ASP200
|
3.8
|
22.1
|
1.0
|
|
H
|
E:ASP200
|
3.8
|
24.2
|
1.0
|
|
N
|
E:THR194
|
3.9
|
17.2
|
1.0
|
|
HA
|
E:SER198
|
4.1
|
28.8
|
1.0
|
|
HD2
|
E:TYR193
|
4.1
|
22.3
|
1.0
|
|
HB3
|
E:TYR193
|
4.1
|
22.5
|
1.0
|
|
CA
|
E:ILE197
|
4.2
|
23.3
|
1.0
|
|
N
|
E:ILE197
|
4.2
|
25.4
|
1.0
|
|
CB
|
E:ILE197
|
4.3
|
33.3
|
1.0
|
|
N
|
E:PRO195
|
4.3
|
18.9
|
1.0
|
|
HA
|
E:PRO195
|
4.4
|
25.1
|
1.0
|
|
HG22
|
E:ILE197
|
4.4
|
31.2
|
1.0
|
|
N
|
E:SER198
|
4.5
|
23.7
|
1.0
|
|
O
|
E:ASP200
|
4.5
|
21.3
|
1.0
|
|
CA
|
E:TYR193
|
4.6
|
18.8
|
1.0
|
|
HA
|
E:THR194
|
4.6
|
21.6
|
1.0
|
|
N
|
E:ASP200
|
4.6
|
20.2
|
1.0
|
|
H
|
E:GLY199
|
4.6
|
27.9
|
1.0
|
|
CA
|
E:SER198
|
4.6
|
24.0
|
1.0
|
|
CD2
|
E:TYR193
|
4.6
|
18.6
|
1.0
|
|
O
|
E:GLU190
|
4.7
|
19.0
|
1.0
|
|
CA
|
E:PRO195
|
4.7
|
20.9
|
1.0
|
|
CG2
|
E:THR194
|
4.7
|
19.2
|
1.0
|
|
CB
|
E:TYR193
|
4.7
|
18.8
|
1.0
|
|
H
|
E:THR194
|
4.7
|
20.6
|
1.0
|
|
CB
|
E:ASP200
|
4.8
|
19.6
|
1.0
|
|
C
|
E:ASP200
|
4.8
|
19.3
|
1.0
|
|
HG23
|
E:THR194
|
4.9
|
23.0
|
1.0
|
|
CG2
|
E:ILE197
|
4.9
|
26.0
|
1.0
|
|
N
|
E:GLY199
|
4.9
|
23.2
|
1.0
|
|
C
|
E:SER198
|
4.9
|
23.2
|
1.0
|
|
H
|
E:TYR193
|
5.0
|
17.5
|
1.0
|
|
HG21
|
E:THR194
|
5.0
|
23.0
|
1.0
|
|
C
|
E:PRO195
|
5.0
|
25.1
|
1.0
|
|
CA
|
E:ASP200
|
5.0
|
18.5
|
1.0
|
|
Calcium binding site 4 out
of 4 in 6sc1
Go back to
Calcium Binding Sites List in 6sc1
Calcium binding site 4 out
of 4 in the Thermolysin in Complex with Fragment J96
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 4 of Thermolysin in Complex with Fragment J96 within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca405
b:14.4
occ:1.00
|
O
|
E:GLU187
|
2.3
|
17.6
|
1.0
|
|
OD1
|
E:ASP138
|
2.4
|
13.8
|
1.0
|
|
OD1
|
E:ASP185
|
2.4
|
15.9
|
1.0
|
|
O
|
E:HOH550
|
2.4
|
16.1
|
1.0
|
|
OE1
|
E:GLU177
|
2.5
|
14.3
|
1.0
|
|
OE2
|
E:GLU190
|
2.5
|
17.1
|
1.0
|
|
OE1
|
E:GLU190
|
2.5
|
15.5
|
1.0
|
|
OE2
|
E:GLU177
|
2.8
|
14.8
|
1.0
|
|
CD
|
E:GLU190
|
2.9
|
16.8
|
1.0
|
|
CD
|
E:GLU177
|
2.9
|
13.4
|
1.0
|
|
C
|
E:GLU187
|
3.4
|
15.1
|
1.0
|
|
CG
|
E:ASP138
|
3.4
|
17.7
|
1.0
|
|
CG
|
E:ASP185
|
3.5
|
15.2
|
1.0
|
|
HB3
|
E:ASP138
|
3.6
|
16.8
|
1.0
|
|
HA
|
E:ILE188
|
3.6
|
18.9
|
1.0
|
|
H
|
E:GLU187
|
3.7
|
21.1
|
1.0
|
|
H
|
E:GLY189
|
3.8
|
17.4
|
1.0
|
|
CA
|
E:CA403
|
3.8
|
16.9
|
1.0
|
|
OD2
|
E:ASP185
|
3.8
|
18.8
|
1.0
|
|
CB
|
E:ASP138
|
4.0
|
14.0
|
1.0
|
|
O
|
E:HOH537
|
4.1
|
31.3
|
1.0
|
|
O
|
E:ASP185
|
4.2
|
16.6
|
1.0
|
|
H
|
E:ASP185
|
4.2
|
20.5
|
1.0
|
|
N
|
E:GLU187
|
4.2
|
17.6
|
1.0
|
|
H
|
E:GLU190
|
4.2
|
17.0
|
1.0
|
|
HB2
|
E:GLU187
|
4.2
|
23.3
|
1.0
|
|
HD13
|
E:ILE188
|
4.2
|
26.6
|
1.0
|
|
N
|
E:ILE188
|
4.2
|
15.3
|
1.0
|
|
HB2
|
E:ASP138
|
4.2
|
16.8
|
1.0
|
|
OD2
|
E:ASP138
|
4.3
|
17.6
|
1.0
|
|
CA
|
E:ILE188
|
4.3
|
15.8
|
1.0
|
|
CA
|
E:GLU187
|
4.3
|
18.4
|
1.0
|
|
CG
|
E:GLU190
|
4.3
|
17.2
|
1.0
|
|
CG
|
E:GLU177
|
4.4
|
14.2
|
1.0
|
|
N
|
E:GLY189
|
4.5
|
14.5
|
1.0
|
|
O
|
E:HOH559
|
4.5
|
18.7
|
1.0
|
|
C
|
E:ASP185
|
4.6
|
16.1
|
1.0
|
|
HG3
|
E:GLU190
|
4.6
|
20.6
|
1.0
|
|
HB2
|
E:GLU177
|
4.7
|
19.3
|
1.0
|
|
CB
|
E:ASP185
|
4.8
|
16.0
|
1.0
|
|
N
|
E:ASP185
|
4.8
|
17.1
|
1.0
|
|
CB
|
E:GLU187
|
4.8
|
19.4
|
1.0
|
|
HG2
|
E:GLU190
|
4.8
|
20.6
|
1.0
|
|
C
|
E:ILE188
|
4.8
|
15.7
|
1.0
|
|
HB3
|
E:GLU177
|
4.8
|
19.3
|
1.0
|
|
HG2
|
E:GLU177
|
4.9
|
17.1
|
1.0
|
|
HA
|
E:THR174
|
4.9
|
15.8
|
1.0
|
|
HG3
|
E:GLU177
|
4.9
|
17.1
|
1.0
|
|
CB
|
E:GLU177
|
4.9
|
16.1
|
1.0
|
|
HB3
|
E:GLU190
|
5.0
|
20.0
|
1.0
|
|
CA
|
E:ASP185
|
5.0
|
17.3
|
1.0
|
|
H
|
E:ILE188
|
5.0
|
18.3
|
1.0
|
|
N
|
E:GLU190
|
5.0
|
14.2
|
1.0
|
|
Reference:
F.Magari,
A.Heine,
G.Klebe.
Thermolysin in Complex with Fragment J96 To Be Published.
Page generated: Tue Jul 16 14:43:38 2024
|
