Calcium in PDB 7xgj: Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Enzymatic activity of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
All present enzymatic activity of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor:
3.4.24.24;
Protein crystallography data
The structure of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor, PDB code: 7xgj
was solved by
M.Kamitani,
M.Mima,
T.Takeuchi,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
22.02 /
2.80
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
130.831,
41.305,
92.467,
90,
96.06,
90
|
R / Rfree (%)
|
22.4 /
28
|
Other elements in 7xgj:
The structure of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor also contains other interesting chemical elements:
Calcium Binding Sites:
The binding sites of Calcium atom in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
(pdb code 7xgj). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 9 binding sites of Calcium where determined in the
Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor, PDB code: 7xgj:
Jump to Calcium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Calcium binding site 1 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 1 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca203
b:17.1
occ:1.00
|
O
|
A:ASP80
|
2.2
|
19.9
|
1.0
|
OD2
|
A:ASP100
|
2.3
|
8.4
|
1.0
|
O
|
A:GLY78
|
2.3
|
15.3
|
1.0
|
OE2
|
A:GLU103
|
2.3
|
8.5
|
1.0
|
O
|
A:LEU82
|
2.3
|
12.1
|
1.0
|
OD1
|
A:ASP77
|
2.4
|
12.4
|
1.0
|
CG
|
A:ASP100
|
3.3
|
8.1
|
1.0
|
C
|
A:ASP80
|
3.4
|
19.0
|
1.0
|
C
|
A:GLY78
|
3.5
|
15.4
|
1.0
|
C
|
A:LEU82
|
3.5
|
12.5
|
1.0
|
CD
|
A:GLU103
|
3.5
|
8.4
|
1.0
|
CG
|
A:ASP77
|
3.6
|
12.8
|
1.0
|
N
|
A:ASP80
|
3.8
|
19.1
|
1.0
|
CB
|
A:ASP100
|
3.9
|
8.0
|
1.0
|
C
|
A:LYS79
|
4.1
|
19.1
|
1.0
|
N
|
A:LEU82
|
4.1
|
13.5
|
1.0
|
N
|
A:GLY78
|
4.1
|
14.0
|
1.0
|
CA
|
A:ASP80
|
4.2
|
19.1
|
1.0
|
OD2
|
A:ASP77
|
4.2
|
13.2
|
1.0
|
OD1
|
A:ASP100
|
4.3
|
8.0
|
1.0
|
C
|
A:ASP77
|
4.3
|
13.6
|
1.0
|
N
|
A:ASP77
|
4.3
|
12.5
|
1.0
|
CA
|
A:LEU82
|
4.3
|
13.3
|
1.0
|
CG
|
A:GLU103
|
4.3
|
8.3
|
1.0
|
C
|
A:GLY81
|
4.4
|
14.1
|
1.0
|
CA
|
A:GLY78
|
4.4
|
14.3
|
1.0
|
N
|
A:GLY81
|
4.4
|
17.3
|
1.0
|
N
|
A:LYS79
|
4.4
|
17.1
|
1.0
|
O
|
A:LYS79
|
4.4
|
19.8
|
1.0
|
OE1
|
A:GLU103
|
4.4
|
8.6
|
1.0
|
CA
|
A:LYS79
|
4.5
|
18.4
|
1.0
|
N
|
A:LEU83
|
4.5
|
11.6
|
1.0
|
CA
|
A:GLY81
|
4.6
|
15.4
|
1.0
|
CA
|
A:ASP77
|
4.6
|
12.8
|
1.0
|
CB
|
A:LEU82
|
4.6
|
13.9
|
1.0
|
CB
|
A:ASP77
|
4.7
|
12.8
|
1.0
|
O
|
A:ASP77
|
4.7
|
14.0
|
1.0
|
CA
|
A:LEU83
|
4.8
|
10.8
|
1.0
|
O
|
A:GLY81
|
5.0
|
13.4
|
1.0
|
|
Calcium binding site 2 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 2 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca204
b:15.2
occ:1.00
|
O
|
A:ASP60
|
2.2
|
10.1
|
1.0
|
O
|
A:HOH301
|
2.3
|
3.7
|
1.0
|
O
|
A:GLY92
|
2.4
|
8.0
|
1.0
|
O
|
A:GLY94
|
2.4
|
7.0
|
1.0
|
OD1
|
A:ASP96
|
2.6
|
6.6
|
1.0
|
C
|
A:ASP60
|
3.3
|
10.7
|
1.0
|
C
|
A:GLY92
|
3.6
|
8.1
|
1.0
|
C
|
A:GLY94
|
3.6
|
7.0
|
1.0
|
CG
|
A:ASP96
|
3.6
|
6.5
|
1.0
|
O
|
A:HOH303
|
3.6
|
18.2
|
1.0
|
O
|
A:ALA59
|
3.8
|
12.6
|
1.0
|
CA
|
A:ASP60
|
3.9
|
11.3
|
1.0
|
OD2
|
A:ASP96
|
4.0
|
6.1
|
1.0
|
N
|
A:GLY94
|
4.1
|
7.4
|
1.0
|
C
|
A:VAL93
|
4.2
|
7.8
|
1.0
|
O
|
A:GLY90
|
4.2
|
9.0
|
1.0
|
N
|
A:ASP96
|
4.3
|
6.8
|
1.0
|
N
|
A:ILE61
|
4.4
|
10.7
|
1.0
|
CA
|
A:GLY94
|
4.4
|
7.2
|
1.0
|
N
|
A:GLY92
|
4.4
|
8.5
|
1.0
|
CA
|
A:GLY92
|
4.4
|
8.3
|
1.0
|
O
|
A:VAL93
|
4.5
|
8.0
|
1.0
|
N
|
A:GLY95
|
4.5
|
6.9
|
1.0
|
N
|
A:VAL93
|
4.5
|
7.9
|
1.0
|
OE2
|
A:GLU58
|
4.5
|
19.2
|
1.0
|
O
|
A:HOH308
|
4.5
|
7.0
|
1.0
|
CA
|
A:VAL93
|
4.6
|
7.9
|
1.0
|
CA
|
A:GLY95
|
4.6
|
7.0
|
1.0
|
CA
|
A:ILE61
|
4.7
|
10.6
|
1.0
|
C
|
A:ALA59
|
4.7
|
12.6
|
1.0
|
C
|
A:GLY95
|
4.7
|
7.0
|
1.0
|
CB
|
A:ASP96
|
4.7
|
6.6
|
1.0
|
N
|
A:MET62
|
4.7
|
9.6
|
1.0
|
CA
|
A:ASP96
|
4.8
|
6.6
|
1.0
|
N
|
A:ASP60
|
4.8
|
11.6
|
1.0
|
CG
|
A:MET62
|
4.9
|
9.5
|
1.0
|
C
|
A:THR91
|
4.9
|
8.6
|
1.0
|
|
Calcium binding site 3 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 3 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 3 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca205
b:25.4
occ:1.00
|
O
|
A:GLU103
|
2.4
|
7.5
|
1.0
|
OD2
|
A:ASP26
|
2.4
|
9.6
|
1.0
|
O
|
A:ASP101
|
2.5
|
8.8
|
1.0
|
OD1
|
A:ASP101
|
2.7
|
8.7
|
1.0
|
CG
|
A:ASP26
|
3.1
|
9.5
|
1.0
|
OD1
|
A:ASP26
|
3.1
|
9.7
|
1.0
|
C
|
A:ASP101
|
3.5
|
8.5
|
1.0
|
C
|
A:GLU103
|
3.5
|
7.8
|
1.0
|
CG
|
A:ASP101
|
3.7
|
8.7
|
1.0
|
CA
|
A:ASP101
|
4.0
|
8.5
|
1.0
|
OG1
|
A:THR24
|
4.2
|
7.2
|
1.0
|
CA
|
A:LEU104
|
4.2
|
7.6
|
1.0
|
N
|
A:LEU104
|
4.3
|
7.7
|
1.0
|
CB
|
A:ASP101
|
4.4
|
8.5
|
1.0
|
N
|
A:GLU103
|
4.4
|
8.1
|
1.0
|
C
|
A:ASP102
|
4.4
|
8.2
|
1.0
|
CB
|
A:ASP26
|
4.5
|
9.3
|
1.0
|
N
|
A:ASP102
|
4.5
|
8.4
|
1.0
|
NH2
|
A:ARG67
|
4.5
|
18.1
|
1.0
|
OD2
|
A:ASP101
|
4.6
|
8.9
|
1.0
|
CD1
|
A:TRP105
|
4.6
|
7.5
|
1.0
|
CA
|
A:GLU103
|
4.6
|
8.0
|
1.0
|
O
|
A:ASP102
|
4.7
|
8.5
|
1.0
|
CA
|
A:ASP102
|
4.7
|
8.4
|
1.0
|
N
|
A:TRP105
|
4.8
|
7.3
|
1.0
|
|
Calcium binding site 4 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 4 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 4 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca206
b:25.0
occ:1.00
|
O
|
A:ARG67
|
2.2
|
15.6
|
1.0
|
O
|
B:GLU69
|
2.2
|
19.1
|
1.0
|
O
|
B:ARG67
|
2.4
|
21.1
|
1.0
|
O
|
A:GLU69
|
2.5
|
14.6
|
1.0
|
O
|
B:HOH313
|
2.7
|
1.4
|
1.0
|
C
|
B:GLU69
|
3.3
|
20.9
|
1.0
|
C
|
A:GLU69
|
3.4
|
15.8
|
1.0
|
C
|
A:ARG67
|
3.4
|
15.4
|
1.0
|
C
|
B:ARG67
|
3.6
|
21.5
|
1.0
|
N
|
B:GLU69
|
3.9
|
21.9
|
1.0
|
N
|
A:GLU69
|
3.9
|
16.2
|
1.0
|
C
|
A:TRP68
|
4.1
|
15.9
|
1.0
|
N
|
A:HIS70
|
4.1
|
14.8
|
1.0
|
N
|
A:ARG67
|
4.1
|
15.0
|
1.0
|
N
|
B:HIS70
|
4.1
|
18.8
|
1.0
|
CA
|
B:HIS70
|
4.2
|
17.9
|
1.0
|
C
|
B:TRP68
|
4.2
|
20.9
|
1.0
|
CA
|
A:GLU69
|
4.2
|
17.1
|
1.0
|
CA
|
B:GLU69
|
4.2
|
22.6
|
1.0
|
CB
|
A:TRP68
|
4.2
|
15.9
|
1.0
|
CA
|
A:ARG67
|
4.3
|
15.7
|
1.0
|
CA
|
A:HIS70
|
4.3
|
15.0
|
1.0
|
N
|
A:TRP68
|
4.3
|
15.4
|
1.0
|
CB
|
B:HIS70
|
4.3
|
17.8
|
1.0
|
CB
|
B:TRP68
|
4.4
|
20.4
|
1.0
|
CA
|
A:TRP68
|
4.4
|
15.8
|
1.0
|
N
|
B:ARG67
|
4.4
|
22.2
|
1.0
|
N
|
B:TRP68
|
4.5
|
20.9
|
1.0
|
CG
|
A:ARG67
|
4.5
|
16.4
|
1.0
|
CG
|
B:ARG67
|
4.5
|
23.9
|
1.0
|
CB
|
A:HIS70
|
4.5
|
14.8
|
1.0
|
O
|
A:TRP68
|
4.5
|
16.2
|
1.0
|
CA
|
B:ARG67
|
4.5
|
22.5
|
1.0
|
CA
|
B:TRP68
|
4.5
|
20.6
|
1.0
|
O
|
B:TRP68
|
4.7
|
21.0
|
1.0
|
CB
|
B:GLU69
|
4.9
|
24.5
|
1.0
|
CB
|
A:ARG67
|
4.9
|
16.4
|
1.0
|
CB
|
A:GLU69
|
5.0
|
18.7
|
1.0
|
|
Calcium binding site 5 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 5 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 5 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca203
b:33.2
occ:1.00
|
O
|
B:ASP80
|
2.1
|
32.9
|
1.0
|
O
|
B:LEU82
|
2.2
|
25.5
|
1.0
|
O
|
B:GLY78
|
2.4
|
25.7
|
1.0
|
OE2
|
B:GLU103
|
2.4
|
25.5
|
1.0
|
OD1
|
B:ASP77
|
2.4
|
28.2
|
1.0
|
OD2
|
B:ASP100
|
2.5
|
21.5
|
1.0
|
C
|
B:ASP80
|
3.3
|
30.9
|
1.0
|
C
|
B:LEU82
|
3.4
|
27.0
|
1.0
|
C
|
B:GLY78
|
3.5
|
27.2
|
1.0
|
CD
|
B:GLU103
|
3.6
|
27.3
|
1.0
|
CG
|
B:ASP77
|
3.6
|
28.4
|
1.0
|
CG
|
B:ASP100
|
3.6
|
21.2
|
1.0
|
N
|
B:LEU82
|
3.7
|
32.4
|
1.0
|
C
|
B:ASP77
|
3.8
|
27.7
|
1.0
|
O
|
B:ASP77
|
3.9
|
29.9
|
1.0
|
N
|
B:GLY78
|
3.9
|
27.4
|
1.0
|
C
|
B:GLY81
|
4.0
|
32.4
|
1.0
|
CA
|
B:LEU82
|
4.0
|
30.4
|
1.0
|
N
|
B:ASP80
|
4.1
|
29.8
|
1.0
|
N
|
B:ASP77
|
4.1
|
25.0
|
1.0
|
N
|
B:GLY81
|
4.2
|
31.1
|
1.0
|
CA
|
B:ASP80
|
4.2
|
29.8
|
1.0
|
CA
|
B:GLY81
|
4.2
|
31.0
|
1.0
|
CB
|
B:ASP100
|
4.3
|
20.8
|
1.0
|
C
|
B:LYS79
|
4.3
|
29.6
|
1.0
|
CA
|
B:GLY78
|
4.3
|
26.9
|
1.0
|
CA
|
B:ASP77
|
4.3
|
26.4
|
1.0
|
OE1
|
B:GLU103
|
4.3
|
29.2
|
1.0
|
CB
|
B:LEU82
|
4.4
|
32.8
|
1.0
|
OD2
|
B:ASP77
|
4.4
|
29.8
|
1.0
|
N
|
B:LEU83
|
4.4
|
24.5
|
1.0
|
CB
|
B:ASP77
|
4.6
|
27.2
|
1.0
|
O
|
B:LYS79
|
4.6
|
30.3
|
1.0
|
N
|
B:LYS79
|
4.6
|
28.4
|
1.0
|
O
|
B:GLY81
|
4.6
|
35.3
|
1.0
|
CG
|
B:GLU103
|
4.6
|
27.3
|
1.0
|
OD1
|
B:ASP100
|
4.6
|
22.0
|
1.0
|
CA
|
B:LYS79
|
4.8
|
29.4
|
1.0
|
CA
|
B:LEU83
|
4.8
|
22.4
|
1.0
|
|
Calcium binding site 6 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 6 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 6 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca204
b:15.9
occ:1.00
|
O
|
B:HOH301
|
2.2
|
10.7
|
1.0
|
O
|
B:GLY92
|
2.2
|
17.4
|
1.0
|
O
|
B:ASP60
|
2.3
|
14.5
|
1.0
|
OD1
|
B:ASP96
|
2.4
|
15.4
|
1.0
|
O
|
B:GLY94
|
2.4
|
16.1
|
1.0
|
C
|
B:ASP60
|
3.3
|
15.4
|
1.0
|
CG
|
B:ASP96
|
3.4
|
15.0
|
1.0
|
C
|
B:GLY92
|
3.5
|
17.2
|
1.0
|
C
|
B:GLY94
|
3.5
|
15.2
|
1.0
|
O
|
B:ALA59
|
3.7
|
16.3
|
1.0
|
OD2
|
B:ASP96
|
3.9
|
14.6
|
1.0
|
CA
|
B:ASP60
|
4.0
|
16.0
|
1.0
|
C
|
B:VAL93
|
4.0
|
15.5
|
1.0
|
N
|
B:GLY94
|
4.1
|
15.2
|
1.0
|
O
|
B:VAL93
|
4.3
|
14.7
|
1.0
|
N
|
B:ASP96
|
4.3
|
15.1
|
1.0
|
O
|
B:GLY90
|
4.3
|
21.9
|
1.0
|
CA
|
B:GLY94
|
4.3
|
15.1
|
1.0
|
N
|
B:VAL93
|
4.4
|
16.4
|
1.0
|
N
|
B:ILE61
|
4.4
|
15.2
|
1.0
|
CA
|
B:GLY92
|
4.4
|
17.8
|
1.0
|
CA
|
B:VAL93
|
4.5
|
15.9
|
1.0
|
N
|
B:GLY95
|
4.5
|
15.1
|
1.0
|
OE2
|
B:GLU58
|
4.5
|
29.8
|
1.0
|
N
|
B:GLY92
|
4.6
|
18.3
|
1.0
|
CA
|
B:GLY95
|
4.6
|
15.4
|
1.0
|
C
|
B:GLY95
|
4.6
|
15.5
|
1.0
|
C
|
B:ALA59
|
4.6
|
17.3
|
1.0
|
CA
|
B:ILE61
|
4.7
|
15.1
|
1.0
|
CH2
|
B:TRP11
|
4.7
|
30.4
|
1.0
|
CB
|
B:ASP96
|
4.7
|
14.8
|
1.0
|
N
|
B:MET62
|
4.7
|
13.7
|
1.0
|
CG
|
B:MET62
|
4.8
|
13.2
|
1.0
|
N
|
B:ASP60
|
4.8
|
16.7
|
1.0
|
CA
|
B:ASP96
|
4.9
|
15.2
|
1.0
|
C
|
B:THR91
|
4.9
|
19.6
|
1.0
|
|
Calcium binding site 7 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 7 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 7 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca205
b:69.8
occ:1.00
|
O
|
B:GLU103
|
2.5
|
26.3
|
1.0
|
O
|
B:ASP101
|
2.7
|
25.4
|
1.0
|
OD1
|
B:ASP26
|
2.9
|
36.9
|
1.0
|
OG1
|
B:THR24
|
3.3
|
23.6
|
1.0
|
CG
|
B:ASP26
|
3.4
|
33.2
|
1.0
|
C
|
B:ASP101
|
3.5
|
26.2
|
1.0
|
OD2
|
B:ASP26
|
3.5
|
34.1
|
1.0
|
OD1
|
B:ASP101
|
3.6
|
31.9
|
1.0
|
C
|
B:GLU103
|
3.7
|
28.9
|
1.0
|
CD1
|
B:TRP105
|
3.8
|
25.4
|
1.0
|
CA
|
B:ASP101
|
4.1
|
26.1
|
1.0
|
N
|
B:GLU103
|
4.3
|
29.2
|
1.0
|
CG
|
B:ASP101
|
4.4
|
29.4
|
1.0
|
NE1
|
B:TRP105
|
4.4
|
25.9
|
1.0
|
N
|
B:ASP102
|
4.5
|
26.0
|
1.0
|
CB
|
B:ASP26
|
4.5
|
32.0
|
1.0
|
CA
|
B:LEU104
|
4.5
|
33.5
|
1.0
|
N
|
B:LEU104
|
4.5
|
32.5
|
1.0
|
N
|
B:TRP105
|
4.6
|
30.6
|
1.0
|
CB
|
B:THR24
|
4.6
|
23.6
|
1.0
|
C
|
B:ASP102
|
4.6
|
28.1
|
1.0
|
CA
|
B:GLU103
|
4.6
|
28.6
|
1.0
|
CA
|
B:ASP102
|
4.7
|
26.9
|
1.0
|
CB
|
B:ASP101
|
4.8
|
28.1
|
1.0
|
CG
|
B:TRP105
|
4.9
|
26.4
|
1.0
|
O
|
B:ASP100
|
5.0
|
20.3
|
1.0
|
|
Calcium binding site 8 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 8 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 8 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca203
b:60.5
occ:1.00
|
O
|
C:LEU82
|
1.9
|
72.1
|
1.0
|
O
|
C:GLY78
|
1.9
|
91.2
|
1.0
|
OD2
|
C:ASP100
|
2.1
|
45.9
|
1.0
|
O
|
C:ASP80
|
2.9
|
66.3
|
1.0
|
OE2
|
C:GLU103
|
3.1
|
86.3
|
1.0
|
C
|
C:LEU82
|
3.1
|
76.3
|
1.0
|
C
|
C:GLY78
|
3.1
|
84.5
|
1.0
|
CG
|
C:ASP100
|
3.3
|
53.1
|
1.0
|
OD1
|
C:ASP77
|
3.6
|
66.0
|
1.0
|
CD
|
C:GLU103
|
3.7
|
85.6
|
1.0
|
CG
|
C:GLU103
|
3.7
|
87.9
|
1.0
|
CB
|
C:ASP100
|
3.8
|
56.1
|
1.0
|
N
|
C:GLY78
|
3.9
|
84.6
|
1.0
|
N
|
C:ASP80
|
3.9
|
78.7
|
1.0
|
C
|
C:LYS79
|
3.9
|
80.9
|
1.0
|
C
|
C:ASP80
|
4.0
|
73.9
|
1.0
|
CA
|
C:GLY78
|
4.0
|
85.5
|
1.0
|
C
|
C:ASP77
|
4.0
|
81.9
|
1.0
|
N
|
C:LYS79
|
4.1
|
80.0
|
1.0
|
N
|
C:LEU83
|
4.1
|
71.9
|
1.0
|
N
|
C:LEU82
|
4.1
|
80.9
|
1.0
|
CA
|
C:LEU82
|
4.1
|
81.8
|
1.0
|
CA
|
C:LYS79
|
4.2
|
79.0
|
1.0
|
N
|
C:ASP77
|
4.3
|
79.3
|
1.0
|
O
|
C:ASP77
|
4.3
|
79.1
|
1.0
|
CA
|
C:LEU83
|
4.3
|
65.8
|
1.0
|
OD1
|
C:ASP100
|
4.3
|
53.4
|
1.0
|
O
|
C:LYS79
|
4.4
|
82.7
|
1.0
|
CA
|
C:ASP80
|
4.5
|
75.3
|
1.0
|
CG
|
C:ASP77
|
4.6
|
70.8
|
1.0
|
CB
|
C:LEU82
|
4.6
|
85.9
|
1.0
|
CA
|
C:ASP77
|
4.7
|
78.7
|
1.0
|
OE1
|
C:GLU103
|
4.8
|
87.2
|
1.0
|
CD1
|
C:PHE76
|
4.9
|
77.8
|
1.0
|
CB
|
C:PHE76
|
5.0
|
83.5
|
1.0
|
C
|
C:GLY81
|
5.0
|
76.1
|
1.0
|
|
Calcium binding site 9 out
of 9 in 7xgj
Go back to
Calcium Binding Sites List in 7xgj
Calcium binding site 9 out
of 9 in the Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor
Mono view
Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 9 of Crystal Structure of Human Mmp-2 Catalytic Domain in Complex with Inhibitor within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca204
b:55.6
occ:1.00
|
O
|
C:GLY94
|
2.4
|
46.5
|
1.0
|
O
|
C:ASP60
|
2.6
|
63.5
|
1.0
|
O
|
C:GLY92
|
2.8
|
47.0
|
1.0
|
OD1
|
C:ASP96
|
2.9
|
45.1
|
1.0
|
C
|
C:GLY92
|
3.5
|
49.2
|
1.0
|
C
|
C:GLY94
|
3.5
|
47.4
|
1.0
|
C
|
C:ASP60
|
3.7
|
62.9
|
1.0
|
C
|
C:VAL93
|
3.8
|
47.4
|
1.0
|
N
|
C:GLY94
|
3.8
|
47.0
|
1.0
|
CG
|
C:ASP96
|
3.9
|
45.8
|
1.0
|
CA
|
C:VAL93
|
4.0
|
48.1
|
1.0
|
N
|
C:VAL93
|
4.0
|
48.8
|
1.0
|
O
|
C:GLY90
|
4.1
|
47.9
|
1.0
|
O
|
C:ALA59
|
4.1
|
63.4
|
1.0
|
N
|
C:GLY92
|
4.2
|
50.6
|
1.0
|
CA
|
C:GLY94
|
4.3
|
47.5
|
1.0
|
N
|
C:ASP96
|
4.3
|
48.9
|
1.0
|
O
|
C:VAL93
|
4.3
|
46.9
|
1.0
|
CA
|
C:ASP60
|
4.3
|
61.7
|
1.0
|
CA
|
C:GLY92
|
4.4
|
50.8
|
1.0
|
OD2
|
C:ASP96
|
4.5
|
43.8
|
1.0
|
N
|
C:GLY95
|
4.5
|
47.0
|
1.0
|
C
|
C:THR91
|
4.6
|
50.5
|
1.0
|
CA
|
C:GLY95
|
4.7
|
49.5
|
1.0
|
C
|
C:GLY95
|
4.7
|
49.6
|
1.0
|
N
|
C:ILE61
|
4.8
|
61.8
|
1.0
|
O
|
C:THR91
|
4.9
|
48.4
|
1.0
|
|
Reference:
T.Takeuchi,
M.Hayashi,
T.Tamita,
Y.Nomura,
N.Kojima,
A.Mitani,
T.Takeda,
K.Hitaka,
Y.Kato,
M.Kamitani,
M.Mima,
H.Toki,
M.Ohkubo,
A.Nozoe,
H.Kakinuma.
Discovery of Aryloxyphenyl-Heptapeptide Hybrids As Potent and Selective Matrix Metalloproteinase-2 Inhibitors For the Treatment of Idiopathic Pulmonary Fibrosis. J.Med.Chem. V. 65 8493 2022.
ISSN: ISSN 0022-2623
PubMed: 35687819
DOI: 10.1021/ACS.JMEDCHEM.2C00613
Page generated: Fri Jul 19 05:56:57 2024
|