Calcium in PDB 5uwn: Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
Protein crystallography data
The structure of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D, PDB code: 5uwn
was solved by
A.B.Taylor,
X.Cao,
P.J.Hart,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
|
Resolution Low / High (Å)
|
95.80 /
3.20
|
|
Space group
|
I 41 2 2
|
|
Cell size a, b, c (Å), α, β, γ (°)
|
131.727,
131.727,
418.722,
90.00,
90.00,
90.00
|
|
R / Rfree (%)
|
19.5 /
23.4
|
Other elements in 5uwn:
The structure of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D also contains other interesting chemical elements:
Calcium Binding Sites:
The binding sites of Calcium atom in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
(pdb code 5uwn). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 10 binding sites of Calcium where determined in the
Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D, PDB code: 5uwn:
Jump to Calcium binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Calcium binding site 1 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 1 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca303
b:39.9
occ:1.00
|
O
|
A:SER182
|
2.2
|
43.7
|
1.0
|
|
O
|
A:LEU184
|
2.3
|
49.6
|
1.0
|
|
O
|
A:GLY180
|
2.3
|
43.6
|
1.0
|
|
OD2
|
A:ASP202
|
2.3
|
46.3
|
1.0
|
|
OD1
|
A:ASP179
|
2.4
|
43.5
|
1.0
|
|
OE2
|
A:GLU205
|
2.6
|
49.6
|
1.0
|
|
C
|
A:LEU184
|
3.4
|
45.4
|
1.0
|
|
C
|
A:SER182
|
3.4
|
48.9
|
1.0
|
|
CG
|
A:ASP202
|
3.4
|
46.3
|
1.0
|
|
C
|
A:GLY180
|
3.5
|
43.4
|
1.0
|
|
CG
|
A:ASP179
|
3.6
|
45.9
|
1.0
|
|
CD
|
A:GLU205
|
3.7
|
50.8
|
1.0
|
|
N
|
A:LEU184
|
3.7
|
49.0
|
1.0
|
|
C
|
A:GLY183
|
3.9
|
44.7
|
1.0
|
|
CA
|
A:LEU184
|
4.1
|
41.9
|
1.0
|
|
N
|
A:GLY180
|
4.1
|
44.4
|
1.0
|
|
CG
|
A:GLU205
|
4.1
|
47.2
|
1.0
|
|
N
|
A:SER182
|
4.1
|
44.6
|
1.0
|
|
CB
|
A:ASP202
|
4.1
|
43.1
|
1.0
|
|
OD2
|
A:ASP179
|
4.2
|
47.5
|
1.0
|
|
C
|
A:PRO181
|
4.2
|
43.5
|
1.0
|
|
CA
|
A:GLY180
|
4.3
|
42.5
|
1.0
|
|
N
|
A:GLY183
|
4.3
|
48.6
|
1.0
|
|
CA
|
A:GLY183
|
4.3
|
41.8
|
1.0
|
|
OD1
|
A:ASP202
|
4.3
|
45.5
|
1.0
|
|
CA
|
A:SER182
|
4.3
|
50.8
|
1.0
|
|
O
|
A:GLY183
|
4.4
|
45.6
|
1.0
|
|
N
|
A:PRO181
|
4.4
|
44.2
|
1.0
|
|
C
|
A:ASP179
|
4.4
|
43.9
|
1.0
|
|
CA
|
A:PRO181
|
4.5
|
42.9
|
1.0
|
|
N
|
A:ASP179
|
4.5
|
49.7
|
1.0
|
|
N
|
A:LEU185
|
4.5
|
41.1
|
1.0
|
|
CB
|
A:LEU184
|
4.6
|
35.0
|
1.0
|
|
CA
|
A:LEU185
|
4.6
|
45.5
|
1.0
|
|
O
|
A:PRO181
|
4.7
|
41.7
|
1.0
|
|
OE1
|
A:GLU205
|
4.7
|
50.2
|
1.0
|
|
CB
|
A:ASP179
|
4.8
|
39.4
|
1.0
|
|
CA
|
A:ASP179
|
4.8
|
38.2
|
1.0
|
|
O
|
A:ASP179
|
5.0
|
56.3
|
1.0
|
|
Calcium binding site 2 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 2 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca304
b:57.9
occ:1.00
|
O
|
A:ASN194
|
2.3
|
59.2
|
1.0
|
|
O
|
A:ASP162
|
2.5
|
50.8
|
1.0
|
|
OD1
|
A:ASP198
|
2.7
|
53.8
|
1.0
|
|
O
|
A:GLY196
|
2.7
|
51.3
|
1.0
|
|
C
|
A:ASN194
|
3.5
|
62.4
|
1.0
|
|
C
|
A:ASP162
|
3.6
|
50.2
|
1.0
|
|
CG
|
A:ASP198
|
3.7
|
49.6
|
1.0
|
|
O
|
A:ALA161
|
3.8
|
40.1
|
1.0
|
|
C
|
A:GLY196
|
3.9
|
47.6
|
1.0
|
|
OD2
|
A:ASP198
|
4.0
|
50.5
|
1.0
|
|
CA
|
A:ASN194
|
4.2
|
67.1
|
1.0
|
|
N
|
A:ASN194
|
4.3
|
65.2
|
1.0
|
|
C
|
A:TYR195
|
4.3
|
56.4
|
1.0
|
|
N
|
A:GLY196
|
4.3
|
55.0
|
1.0
|
|
CA
|
A:ASP162
|
4.3
|
46.5
|
1.0
|
|
O
|
A:TYR195
|
4.5
|
52.4
|
1.0
|
|
N
|
A:TYR195
|
4.5
|
64.8
|
1.0
|
|
N
|
A:ASP198
|
4.6
|
45.4
|
1.0
|
|
N
|
A:ILE163
|
4.6
|
47.0
|
1.0
|
|
CA
|
A:GLY196
|
4.6
|
49.0
|
1.0
|
|
CA
|
A:TYR195
|
4.7
|
59.3
|
1.0
|
|
N
|
A:MET164
|
4.7
|
39.7
|
1.0
|
|
O
|
A:GLY192
|
4.7
|
60.4
|
1.0
|
|
CA
|
A:ILE163
|
4.8
|
42.6
|
1.0
|
|
C
|
A:ALA161
|
4.8
|
40.1
|
1.0
|
|
C
|
A:PRO193
|
4.9
|
65.8
|
1.0
|
|
CB
|
A:ASP198
|
4.9
|
46.5
|
1.0
|
|
N
|
A:GLY197
|
4.9
|
41.8
|
1.0
|
|
Calcium binding site 3 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 3 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 3 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca303
b:40.8
occ:1.00
|
OD2
|
B:ASP202
|
2.2
|
44.8
|
1.0
|
|
OE2
|
B:GLU205
|
2.3
|
40.1
|
1.0
|
|
OD1
|
B:ASP179
|
2.3
|
41.6
|
1.0
|
|
O
|
B:LEU184
|
2.3
|
43.9
|
1.0
|
|
O
|
B:SER182
|
2.4
|
45.8
|
1.0
|
|
O
|
B:GLY180
|
2.4
|
48.1
|
1.0
|
|
CG
|
B:ASP202
|
3.3
|
42.1
|
1.0
|
|
CD
|
B:GLU205
|
3.4
|
42.9
|
1.0
|
|
C
|
B:LEU184
|
3.5
|
39.8
|
1.0
|
|
CG
|
B:ASP179
|
3.5
|
43.6
|
1.0
|
|
C
|
B:SER182
|
3.5
|
49.6
|
1.0
|
|
C
|
B:GLY180
|
3.7
|
42.5
|
1.0
|
|
N
|
B:LEU184
|
3.7
|
45.1
|
1.0
|
|
CG
|
B:GLU205
|
4.0
|
46.3
|
1.0
|
|
C
|
B:GLY183
|
4.1
|
45.4
|
1.0
|
|
CA
|
B:LEU184
|
4.1
|
38.7
|
1.0
|
|
CB
|
B:ASP202
|
4.1
|
40.8
|
1.0
|
|
N
|
B:GLY180
|
4.1
|
42.4
|
1.0
|
|
OD2
|
B:ASP179
|
4.1
|
46.3
|
1.0
|
|
OD1
|
B:ASP202
|
4.1
|
42.9
|
1.0
|
|
N
|
B:SER182
|
4.2
|
42.8
|
1.0
|
|
N
|
B:ASP179
|
4.2
|
38.8
|
1.0
|
|
C
|
B:PRO181
|
4.3
|
45.1
|
1.0
|
|
C
|
B:ASP179
|
4.3
|
44.1
|
1.0
|
|
CA
|
B:SER182
|
4.4
|
47.5
|
1.0
|
|
CB
|
B:LEU184
|
4.4
|
36.9
|
1.0
|
|
OE1
|
B:GLU205
|
4.4
|
46.7
|
1.0
|
|
N
|
B:GLY183
|
4.4
|
51.8
|
1.0
|
|
CA
|
B:GLY183
|
4.5
|
44.8
|
1.0
|
|
CA
|
B:GLY180
|
4.5
|
44.1
|
1.0
|
|
N
|
B:LEU185
|
4.6
|
42.5
|
1.0
|
|
CA
|
B:ASP179
|
4.6
|
38.9
|
1.0
|
|
CB
|
B:ASP179
|
4.6
|
44.3
|
1.0
|
|
N
|
B:PRO181
|
4.6
|
39.7
|
1.0
|
|
O
|
B:GLY183
|
4.6
|
46.6
|
1.0
|
|
O
|
B:PRO181
|
4.6
|
49.1
|
1.0
|
|
CA
|
B:PRO181
|
4.6
|
41.5
|
1.0
|
|
O
|
B:ASP179
|
4.7
|
47.0
|
1.0
|
|
CA
|
B:LEU185
|
4.9
|
43.4
|
1.0
|
|
Calcium binding site 4 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 4 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 4 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:Ca304
b:48.0
occ:1.00
|
O
|
B:ASN194
|
2.4
|
50.4
|
1.0
|
|
O
|
B:ASP162
|
2.5
|
44.0
|
1.0
|
|
O
|
B:GLY196
|
2.8
|
43.8
|
1.0
|
|
OD1
|
B:ASP198
|
2.9
|
44.9
|
1.0
|
|
C
|
B:ASP162
|
3.5
|
44.0
|
1.0
|
|
O
|
B:ALA161
|
3.5
|
42.0
|
1.0
|
|
C
|
B:ASN194
|
3.6
|
51.1
|
1.0
|
|
CG
|
B:ASP198
|
4.0
|
46.2
|
1.0
|
|
C
|
B:GLY196
|
4.0
|
44.5
|
1.0
|
|
CA
|
B:ASP162
|
4.0
|
39.5
|
1.0
|
|
N
|
B:ASN194
|
4.2
|
54.9
|
1.0
|
|
CA
|
B:ASN194
|
4.2
|
54.8
|
1.0
|
|
OD2
|
B:ASP198
|
4.3
|
47.5
|
1.0
|
|
N
|
B:GLY196
|
4.4
|
47.6
|
1.0
|
|
C
|
B:TYR195
|
4.5
|
47.4
|
1.0
|
|
O
|
B:GLY192
|
4.5
|
45.5
|
1.0
|
|
C
|
B:ALA161
|
4.6
|
37.8
|
1.0
|
|
N
|
B:ILE163
|
4.6
|
40.8
|
1.0
|
|
N
|
B:TYR195
|
4.7
|
50.2
|
1.0
|
|
CG
|
B:MET164
|
4.7
|
36.4
|
1.0
|
|
CA
|
B:GLY196
|
4.7
|
43.8
|
1.0
|
|
N
|
B:ASP198
|
4.8
|
44.9
|
1.0
|
|
N
|
B:ASP162
|
4.8
|
34.5
|
1.0
|
|
C
|
B:PRO193
|
4.8
|
53.3
|
1.0
|
|
O
|
B:TYR195
|
4.8
|
47.6
|
1.0
|
|
CA
|
B:TYR195
|
4.9
|
46.9
|
1.0
|
|
N
|
B:MET164
|
4.9
|
40.9
|
1.0
|
|
CA
|
B:ILE163
|
5.0
|
37.3
|
1.0
|
|
Calcium binding site 5 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 5 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 5 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca303
b:45.0
occ:1.00
|
O
|
C:GLY180
|
2.2
|
52.6
|
1.0
|
|
O
|
C:LEU184
|
2.2
|
48.7
|
1.0
|
|
OD1
|
C:ASP179
|
2.3
|
52.5
|
1.0
|
|
OD2
|
C:ASP202
|
2.4
|
56.4
|
1.0
|
|
O
|
C:SER182
|
2.5
|
58.6
|
1.0
|
|
OE2
|
C:GLU205
|
2.5
|
57.4
|
1.0
|
|
C
|
C:LEU184
|
3.4
|
50.5
|
1.0
|
|
C
|
C:GLY180
|
3.5
|
55.7
|
1.0
|
|
CG
|
C:ASP202
|
3.5
|
51.5
|
1.0
|
|
CG
|
C:ASP179
|
3.5
|
50.6
|
1.0
|
|
C
|
C:SER182
|
3.6
|
55.4
|
1.0
|
|
CD
|
C:GLU205
|
3.7
|
57.5
|
1.0
|
|
N
|
C:LEU184
|
3.8
|
51.8
|
1.0
|
|
N
|
C:GLY180
|
4.0
|
50.7
|
1.0
|
|
N
|
C:SER182
|
4.0
|
56.5
|
1.0
|
|
CA
|
C:LEU184
|
4.1
|
49.1
|
1.0
|
|
C
|
C:PRO181
|
4.1
|
59.3
|
1.0
|
|
N
|
C:ASP179
|
4.2
|
46.6
|
1.0
|
|
CB
|
C:ASP202
|
4.2
|
43.8
|
1.0
|
|
OD2
|
C:ASP179
|
4.2
|
48.0
|
1.0
|
|
C
|
C:GLY183
|
4.3
|
54.5
|
1.0
|
|
C
|
C:ASP179
|
4.3
|
48.2
|
1.0
|
|
CG
|
C:GLU205
|
4.3
|
55.3
|
1.0
|
|
OD1
|
C:ASP202
|
4.3
|
53.2
|
1.0
|
|
CA
|
C:GLY180
|
4.3
|
54.1
|
1.0
|
|
CA
|
C:SER182
|
4.4
|
58.6
|
1.0
|
|
N
|
C:PRO181
|
4.4
|
57.2
|
1.0
|
|
CA
|
C:PRO181
|
4.4
|
63.4
|
1.0
|
|
N
|
C:LEU185
|
4.5
|
45.4
|
1.0
|
|
O
|
C:PRO181
|
4.5
|
59.1
|
1.0
|
|
CA
|
C:ASP179
|
4.5
|
45.1
|
1.0
|
|
N
|
C:GLY183
|
4.6
|
51.8
|
1.0
|
|
CB
|
C:ASP179
|
4.6
|
46.8
|
1.0
|
|
CB
|
C:LEU184
|
4.6
|
42.8
|
1.0
|
|
OE1
|
C:GLU205
|
4.6
|
59.9
|
1.0
|
|
CA
|
C:GLY183
|
4.7
|
51.0
|
1.0
|
|
CA
|
C:LEU185
|
4.7
|
47.6
|
1.0
|
|
O
|
C:ASP179
|
4.8
|
54.8
|
1.0
|
|
O
|
C:GLY183
|
4.9
|
54.0
|
1.0
|
|
CB
|
C:PHE178
|
5.0
|
47.3
|
1.0
|
|
Calcium binding site 6 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 6 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 6 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
C:Ca304
b:44.1
occ:1.00
|
O
|
C:ASN194
|
2.4
|
59.1
|
1.0
|
|
O
|
C:ASP162
|
2.4
|
49.0
|
1.0
|
|
O
|
C:GLY196
|
2.4
|
49.0
|
1.0
|
|
OD1
|
C:ASP198
|
2.7
|
45.3
|
1.0
|
|
C
|
C:ASP162
|
3.5
|
44.1
|
1.0
|
|
C
|
C:ASN194
|
3.6
|
58.9
|
1.0
|
|
C
|
C:GLY196
|
3.6
|
49.3
|
1.0
|
|
CG
|
C:ASP198
|
3.7
|
49.5
|
1.0
|
|
O
|
C:ALA161
|
4.0
|
49.4
|
1.0
|
|
OD2
|
C:ASP198
|
4.1
|
53.8
|
1.0
|
|
N
|
C:GLY196
|
4.1
|
48.0
|
1.0
|
|
C
|
C:TYR195
|
4.1
|
50.5
|
1.0
|
|
CA
|
C:ASP162
|
4.2
|
40.4
|
1.0
|
|
N
|
C:ASN194
|
4.3
|
51.8
|
1.0
|
|
CA
|
C:ASN194
|
4.4
|
57.0
|
1.0
|
|
O
|
C:TYR195
|
4.4
|
48.3
|
1.0
|
|
CA
|
C:GLY196
|
4.4
|
49.0
|
1.0
|
|
N
|
C:ASP198
|
4.4
|
47.3
|
1.0
|
|
O
|
C:GLY192
|
4.4
|
56.5
|
1.0
|
|
N
|
C:ILE163
|
4.5
|
44.8
|
1.0
|
|
N
|
C:TYR195
|
4.5
|
57.9
|
1.0
|
|
CA
|
C:TYR195
|
4.6
|
53.7
|
1.0
|
|
N
|
C:GLY197
|
4.6
|
46.3
|
1.0
|
|
CA
|
C:ILE163
|
4.7
|
44.1
|
1.0
|
|
N
|
C:MET164
|
4.7
|
44.4
|
1.0
|
|
CA
|
C:GLY197
|
4.8
|
46.5
|
1.0
|
|
C
|
C:GLY197
|
4.8
|
48.1
|
1.0
|
|
CB
|
C:ASP198
|
4.9
|
47.1
|
1.0
|
|
C
|
C:PRO193
|
4.9
|
59.8
|
1.0
|
|
CG
|
C:MET164
|
4.9
|
36.9
|
1.0
|
|
C
|
C:ALA161
|
5.0
|
45.8
|
1.0
|
|
CH2
|
C:TRP113
|
5.0
|
52.7
|
1.0
|
|
Calcium binding site 7 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 7 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 7 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ca303
b:40.3
occ:1.00
|
O
|
D:LEU184
|
2.3
|
47.4
|
1.0
|
|
OE2
|
D:GLU205
|
2.3
|
49.1
|
1.0
|
|
O
|
D:SER182
|
2.3
|
48.4
|
1.0
|
|
OD2
|
D:ASP202
|
2.3
|
48.7
|
1.0
|
|
O
|
D:GLY180
|
2.4
|
52.3
|
1.0
|
|
OD1
|
D:ASP179
|
2.5
|
47.8
|
1.0
|
|
CG
|
D:ASP202
|
3.4
|
44.9
|
1.0
|
|
C
|
D:LEU184
|
3.4
|
44.5
|
1.0
|
|
CD
|
D:GLU205
|
3.4
|
50.3
|
1.0
|
|
C
|
D:SER182
|
3.4
|
49.9
|
1.0
|
|
C
|
D:GLY180
|
3.6
|
49.8
|
1.0
|
|
CG
|
D:ASP179
|
3.7
|
50.0
|
1.0
|
|
N
|
D:LEU184
|
3.8
|
44.4
|
1.0
|
|
CG
|
D:GLU205
|
3.9
|
47.6
|
1.0
|
|
N
|
D:SER182
|
3.9
|
52.6
|
1.0
|
|
C
|
D:GLY183
|
4.1
|
44.5
|
1.0
|
|
CA
|
D:LEU184
|
4.1
|
40.5
|
1.0
|
|
N
|
D:GLY180
|
4.1
|
46.3
|
1.0
|
|
CB
|
D:ASP202
|
4.1
|
41.6
|
1.0
|
|
CA
|
D:SER182
|
4.1
|
54.3
|
1.0
|
|
C
|
D:PRO181
|
4.2
|
49.5
|
1.0
|
|
OD1
|
D:ASP202
|
4.2
|
48.3
|
1.0
|
|
N
|
D:ASP179
|
4.3
|
44.5
|
1.0
|
|
OD2
|
D:ASP179
|
4.4
|
51.2
|
1.0
|
|
C
|
D:ASP179
|
4.4
|
46.3
|
1.0
|
|
N
|
D:GLY183
|
4.4
|
44.2
|
1.0
|
|
N
|
D:LEU185
|
4.4
|
44.2
|
1.0
|
|
O
|
D:GLY183
|
4.4
|
48.4
|
1.0
|
|
CA
|
D:PRO181
|
4.5
|
46.4
|
1.0
|
|
CA
|
D:GLY180
|
4.5
|
47.0
|
1.0
|
|
OE1
|
D:GLU205
|
4.5
|
53.0
|
1.0
|
|
N
|
D:PRO181
|
4.5
|
47.7
|
1.0
|
|
CA
|
D:LEU185
|
4.5
|
45.2
|
1.0
|
|
CA
|
D:GLY183
|
4.5
|
38.8
|
1.0
|
|
CB
|
D:LEU184
|
4.6
|
39.9
|
1.0
|
|
CA
|
D:ASP179
|
4.7
|
48.5
|
1.0
|
|
CB
|
D:ASP179
|
4.8
|
53.0
|
1.0
|
|
O
|
D:PRO181
|
4.8
|
46.7
|
1.0
|
|
O
|
D:ASP179
|
4.8
|
43.0
|
1.0
|
|
Calcium binding site 8 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 8 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 8 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:Ca304
b:45.0
occ:1.00
|
O
|
D:ASP162
|
2.4
|
52.2
|
1.0
|
|
O
|
D:GLY196
|
2.4
|
50.2
|
1.0
|
|
O
|
D:ASN194
|
2.5
|
56.5
|
1.0
|
|
OD1
|
D:ASP198
|
2.9
|
48.1
|
1.0
|
|
C
|
D:ASP162
|
3.4
|
49.7
|
1.0
|
|
C
|
D:ASN194
|
3.6
|
54.1
|
1.0
|
|
C
|
D:GLY196
|
3.6
|
49.9
|
1.0
|
|
O
|
D:ALA161
|
3.7
|
33.0
|
1.0
|
|
CG
|
D:ASP198
|
4.0
|
49.9
|
1.0
|
|
N
|
D:ASN194
|
4.1
|
55.2
|
1.0
|
|
CA
|
D:ASP162
|
4.1
|
42.2
|
1.0
|
|
CA
|
D:ASN194
|
4.3
|
57.7
|
1.0
|
|
O
|
D:GLY192
|
4.3
|
50.0
|
1.0
|
|
N
|
D:GLY196
|
4.3
|
52.0
|
1.0
|
|
C
|
D:TYR195
|
4.3
|
54.0
|
1.0
|
|
O
|
D:TYR195
|
4.4
|
51.5
|
1.0
|
|
N
|
D:ASP198
|
4.5
|
49.4
|
1.0
|
|
N
|
D:ILE163
|
4.5
|
47.7
|
1.0
|
|
CA
|
D:GLY196
|
4.5
|
48.0
|
1.0
|
|
OD2
|
D:ASP198
|
4.5
|
52.2
|
1.0
|
|
C
|
D:PRO193
|
4.6
|
55.9
|
1.0
|
|
N
|
D:GLY197
|
4.6
|
50.1
|
1.0
|
|
CG
|
D:MET164
|
4.7
|
46.8
|
1.0
|
|
CA
|
D:GLY197
|
4.7
|
47.3
|
1.0
|
|
N
|
D:TYR195
|
4.7
|
51.6
|
1.0
|
|
C
|
D:ALA161
|
4.7
|
35.6
|
1.0
|
|
CA
|
D:ILE163
|
4.7
|
44.5
|
1.0
|
|
CA
|
D:TYR195
|
4.8
|
48.4
|
1.0
|
|
C
|
D:GLY197
|
4.8
|
48.1
|
1.0
|
|
N
|
D:MET164
|
4.9
|
44.3
|
1.0
|
|
N
|
D:ASP162
|
4.9
|
36.2
|
1.0
|
|
CH2
|
D:TRP113
|
4.9
|
55.1
|
1.0
|
|
O
|
D:PRO193
|
5.0
|
57.3
|
1.0
|
|
Calcium binding site 9 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 9 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 9 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca303
b:49.7
occ:1.00
|
O
|
E:GLY180
|
2.2
|
49.6
|
1.0
|
|
O
|
E:LEU184
|
2.2
|
51.3
|
1.0
|
|
OD2
|
E:ASP202
|
2.3
|
54.5
|
1.0
|
|
O
|
E:SER182
|
2.4
|
50.0
|
1.0
|
|
OD1
|
E:ASP179
|
2.4
|
46.8
|
1.0
|
|
OE2
|
E:GLU205
|
2.5
|
51.6
|
1.0
|
|
C
|
E:LEU184
|
3.4
|
50.2
|
1.0
|
|
C
|
E:GLY180
|
3.4
|
50.2
|
1.0
|
|
C
|
E:SER182
|
3.5
|
51.4
|
1.0
|
|
CG
|
E:ASP202
|
3.5
|
52.2
|
1.0
|
|
CG
|
E:ASP179
|
3.6
|
52.3
|
1.0
|
|
CD
|
E:GLU205
|
3.6
|
57.0
|
1.0
|
|
N
|
E:SER182
|
3.8
|
57.4
|
1.0
|
|
C
|
E:PRO181
|
3.9
|
54.4
|
1.0
|
|
N
|
E:LEU184
|
4.0
|
42.7
|
1.0
|
|
CG
|
E:GLU205
|
4.1
|
59.2
|
1.0
|
|
OD2
|
E:ASP179
|
4.2
|
53.4
|
1.0
|
|
CA
|
E:PRO181
|
4.2
|
47.7
|
1.0
|
|
CA
|
E:SER182
|
4.2
|
54.6
|
1.0
|
|
N
|
E:GLY180
|
4.2
|
53.7
|
1.0
|
|
CA
|
E:LEU184
|
4.2
|
45.4
|
1.0
|
|
C
|
E:GLY183
|
4.2
|
45.0
|
1.0
|
|
CB
|
E:ASP202
|
4.3
|
48.1
|
1.0
|
|
N
|
E:PRO181
|
4.3
|
50.5
|
1.0
|
|
OD1
|
E:ASP202
|
4.4
|
49.5
|
1.0
|
|
CA
|
E:GLY180
|
4.4
|
51.8
|
1.0
|
|
O
|
E:PRO181
|
4.5
|
56.2
|
1.0
|
|
N
|
E:LEU185
|
4.5
|
51.8
|
1.0
|
|
C
|
E:ASP179
|
4.5
|
50.5
|
1.0
|
|
N
|
E:GLY183
|
4.5
|
50.9
|
1.0
|
|
N
|
E:ASP179
|
4.5
|
51.8
|
1.0
|
|
O
|
E:GLY183
|
4.6
|
47.0
|
1.0
|
|
CA
|
E:LEU185
|
4.7
|
51.3
|
1.0
|
|
OE1
|
E:GLU205
|
4.7
|
56.5
|
1.0
|
|
CA
|
E:GLY183
|
4.7
|
47.9
|
1.0
|
|
CB
|
E:LEU184
|
4.7
|
45.4
|
1.0
|
|
CB
|
E:ASP179
|
4.8
|
50.1
|
1.0
|
|
CA
|
E:ASP179
|
4.8
|
47.4
|
1.0
|
|
O
|
E:ASP179
|
4.9
|
53.8
|
1.0
|
|
Calcium binding site 10 out
of 10 in 5uwn
Go back to
Calcium Binding Sites List in 5uwn
Calcium binding site 10 out
of 10 in the Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D
 Mono view
 Stereo pair view
|
|
A full contact list of Calcium with other atoms in the Ca binding
site number 10 of Matrix Metalloproteinase-13 Complexed with Selective Inhibitor Compound 10D within 5.0Å range:
|
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
E:Ca304
b:49.0
occ:1.00
|
O
|
E:ASN194
|
2.4
|
55.1
|
1.0
|
|
O
|
E:GLY196
|
2.4
|
58.3
|
1.0
|
|
O
|
E:ASP162
|
2.4
|
57.7
|
1.0
|
|
OD1
|
E:ASP198
|
2.7
|
52.8
|
1.0
|
|
C
|
E:GLY196
|
3.5
|
51.7
|
1.0
|
|
C
|
E:ASN194
|
3.6
|
54.5
|
1.0
|
|
C
|
E:ASP162
|
3.6
|
55.6
|
1.0
|
|
CG
|
E:ASP198
|
3.8
|
57.4
|
1.0
|
|
N
|
E:GLY196
|
4.0
|
56.3
|
1.0
|
|
C
|
E:TYR195
|
4.1
|
53.8
|
1.0
|
|
O
|
E:ALA161
|
4.1
|
50.4
|
1.0
|
|
O
|
E:GLY192
|
4.1
|
59.8
|
1.0
|
|
CA
|
E:GLY196
|
4.2
|
53.7
|
1.0
|
|
CA
|
E:ASP162
|
4.3
|
57.1
|
1.0
|
|
N
|
E:ASN194
|
4.3
|
55.3
|
1.0
|
|
OD2
|
E:ASP198
|
4.3
|
56.1
|
1.0
|
|
O
|
E:TYR195
|
4.3
|
53.5
|
1.0
|
|
N
|
E:ASP198
|
4.4
|
50.6
|
1.0
|
|
CA
|
E:ASN194
|
4.4
|
53.3
|
1.0
|
|
N
|
E:GLY197
|
4.5
|
48.4
|
1.0
|
|
N
|
E:TYR195
|
4.5
|
52.8
|
1.0
|
|
CH2
|
E:TRP113
|
4.6
|
55.1
|
1.0
|
|
CA
|
E:TYR195
|
4.6
|
51.2
|
1.0
|
|
N
|
E:ILE163
|
4.7
|
50.2
|
1.0
|
|
CA
|
E:GLY197
|
4.7
|
49.5
|
1.0
|
|
C
|
E:GLY197
|
4.8
|
49.2
|
1.0
|
|
C
|
E:PRO193
|
4.8
|
63.8
|
1.0
|
|
N
|
E:MET164
|
4.9
|
51.5
|
1.0
|
|
CA
|
E:ILE163
|
4.9
|
50.2
|
1.0
|
|
CB
|
E:ASP198
|
5.0
|
52.3
|
1.0
|
|
Reference:
J.Y.Choi,
R.Fuerst,
A.M.Knapinska,
A.B.Taylor,
L.Smith,
X.Cao,
P.J.Hart,
G.B.Fields,
W.R.Roush.
Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors. J. Med. Chem. V. 60 5816 2017.
ISSN: ISSN 1520-4804
PubMed: 28653849
DOI: 10.1021/ACS.JMEDCHEM.7B00514
Page generated: Mon Jul 15 12:15:21 2024
|
