Calcium in PDB 3rts: Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide
Enzymatic activity of Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide
All present enzymatic activity of Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide:
3.4.24.65;
Protein crystallography data
The structure of Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide, PDB code: 3rts
was solved by
I.Bertini,
V.Calderone,
M.Fragai,
C.Luchinat,
M.Mori,
C.Nativi,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
36.99 /
1.81
|
Space group
|
C 1 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
51.643,
60.475,
54.162,
90.00,
115.15,
90.00
|
R / Rfree (%)
|
17 /
23.6
|
Other elements in 3rts:
The structure of Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide also contains other interesting chemical elements:
Calcium Binding Sites:
The binding sites of Calcium atom in the Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide
(pdb code 3rts). This binding sites where shown within
5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the
Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide, PDB code: 3rts:
Jump to Calcium binding site number:
1;
2;
3;
Calcium binding site 1 out
of 3 in 3rts
Go back to
Calcium Binding Sites List in 3rts
Calcium binding site 1 out
of 3 in the Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide
 Mono view
 Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 1 of Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca266
b:13.8
occ:1.00
|
O
|
A:GLY190
|
2.4
|
8.1
|
1.0
|
O
|
A:GLY192
|
2.4
|
5.1
|
1.0
|
O
|
A:ASP158
|
2.5
|
5.6
|
1.0
|
OD2
|
A:ASP194
|
2.6
|
5.2
|
1.0
|
O
|
A:HOH8
|
2.7
|
2.3
|
1.0
|
CG
|
A:ASP194
|
3.5
|
5.7
|
1.0
|
C
|
A:ASP158
|
3.5
|
4.8
|
1.0
|
C
|
A:GLY190
|
3.6
|
8.5
|
1.0
|
C
|
A:GLY192
|
3.6
|
4.4
|
1.0
|
OD1
|
A:ASP194
|
3.8
|
8.6
|
1.0
|
C
|
A:ILE191
|
3.8
|
6.7
|
1.0
|
O
|
A:ALA157
|
4.0
|
6.4
|
1.0
|
N
|
A:GLY192
|
4.0
|
6.1
|
1.0
|
O
|
A:ILE191
|
4.0
|
7.1
|
1.0
|
CA
|
A:ILE191
|
4.1
|
8.0
|
1.0
|
O
|
A:HOH58
|
4.2
|
13.0
|
1.0
|
N
|
A:ILE191
|
4.3
|
7.2
|
1.0
|
CA
|
A:ASP158
|
4.3
|
5.5
|
1.0
|
N
|
A:ASP194
|
4.4
|
2.0
|
1.0
|
CA
|
A:GLY192
|
4.4
|
5.2
|
1.0
|
N
|
A:ILE159
|
4.4
|
4.3
|
1.0
|
N
|
A:GLY193
|
4.5
|
4.8
|
1.0
|
O
|
A:GLY188
|
4.5
|
8.2
|
1.0
|
O
|
A:HOH270
|
4.5
|
26.6
|
1.0
|
CA
|
A:ILE159
|
4.6
|
3.3
|
1.0
|
N
|
A:LEU160
|
4.6
|
2.3
|
1.0
|
CA
|
A:GLY193
|
4.6
|
2.9
|
1.0
|
CA
|
A:GLY190
|
4.6
|
8.9
|
1.0
|
CB
|
A:ASP194
|
4.7
|
3.0
|
1.0
|
C
|
A:GLY193
|
4.7
|
2.8
|
1.0
|
N
|
A:GLY190
|
4.7
|
8.2
|
1.0
|
O
|
A:HOH53
|
4.7
|
4.5
|
1.0
|
CA
|
A:ASP194
|
4.9
|
3.3
|
1.0
|
C
|
A:ALA157
|
4.9
|
7.8
|
1.0
|
|
Calcium binding site 2 out
of 3 in 3rts
Go back to
Calcium Binding Sites List in 3rts
Calcium binding site 2 out
of 3 in the Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide
 Mono view
 Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 2 of Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca267
b:4.9
occ:1.00
|
O
|
A:GLU199
|
2.3
|
2.0
|
1.0
|
OD2
|
A:ASP124
|
2.3
|
3.2
|
1.0
|
OE2
|
A:GLU199
|
2.4
|
2.0
|
1.0
|
O
|
A:GLU201
|
2.5
|
2.0
|
1.0
|
O
|
A:HOH10
|
2.5
|
3.4
|
1.0
|
OD1
|
A:ASP124
|
2.5
|
2.0
|
1.0
|
O
|
A:HOH32
|
2.6
|
5.7
|
1.0
|
CG
|
A:ASP124
|
2.8
|
2.2
|
1.0
|
C
|
A:GLU199
|
3.5
|
2.8
|
1.0
|
CD
|
A:GLU199
|
3.5
|
2.6
|
1.0
|
C
|
A:GLU201
|
3.7
|
2.2
|
1.0
|
CG
|
A:GLU199
|
3.9
|
2.0
|
1.0
|
OG1
|
A:THR122
|
4.1
|
2.0
|
1.0
|
CA
|
A:GLU199
|
4.1
|
2.3
|
1.0
|
CA
|
A:PHE202
|
4.3
|
3.3
|
1.0
|
CB
|
A:ASP124
|
4.3
|
2.5
|
1.0
|
CD1
|
A:TRP203
|
4.4
|
2.5
|
1.0
|
N
|
A:PHE202
|
4.4
|
2.2
|
1.0
|
N
|
A:GLU201
|
4.5
|
3.0
|
1.0
|
N
|
A:ASP200
|
4.5
|
3.2
|
1.0
|
OE1
|
A:GLU199
|
4.6
|
4.5
|
1.0
|
C
|
A:ASP200
|
4.6
|
3.9
|
1.0
|
CB
|
A:GLU199
|
4.6
|
2.3
|
1.0
|
CD1
|
A:PHE202
|
4.7
|
2.0
|
1.0
|
CA
|
A:GLU201
|
4.7
|
2.9
|
1.0
|
CA
|
A:ASP200
|
4.7
|
3.6
|
1.0
|
O
|
A:HOH13
|
4.8
|
6.3
|
1.0
|
N
|
A:TRP203
|
4.8
|
3.9
|
1.0
|
NH2
|
A:ARG165
|
4.8
|
12.9
|
1.0
|
NE1
|
A:TRP203
|
4.9
|
2.0
|
1.0
|
|
Calcium binding site 3 out
of 3 in 3rts
Go back to
Calcium Binding Sites List in 3rts
Calcium binding site 3 out
of 3 in the Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide
 Mono view
 Stereo pair view
|
A full contact list of Calcium with other atoms in the Ca binding
site number 3 of Human Mmp-12 Catalytic Domain in Complex with*N*-Hydroxy-2-(2- Phenylethylsulfonamido)Acetamide within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:Ca268
b:8.4
occ:1.00
|
OE2
|
A:GLU201
|
2.2
|
14.2
|
1.0
|
OD1
|
A:ASP198
|
2.3
|
5.8
|
1.0
|
O
|
A:ILE180
|
2.3
|
9.2
|
1.0
|
O
|
A:GLY176
|
2.3
|
8.7
|
1.0
|
O
|
A:GLY178
|
2.4
|
8.7
|
1.0
|
OD2
|
A:ASP175
|
2.4
|
7.8
|
1.0
|
CD
|
A:GLU201
|
3.4
|
8.4
|
1.0
|
CG
|
A:ASP198
|
3.4
|
2.7
|
1.0
|
C
|
A:ILE180
|
3.5
|
8.4
|
1.0
|
C
|
A:GLY176
|
3.5
|
8.5
|
1.0
|
C
|
A:GLY178
|
3.6
|
8.8
|
1.0
|
CG
|
A:ASP175
|
3.6
|
9.7
|
1.0
|
N
|
A:GLY178
|
3.7
|
9.1
|
1.0
|
N
|
A:ILE180
|
4.0
|
8.9
|
1.0
|
CB
|
A:ASP198
|
4.0
|
2.3
|
1.0
|
C
|
A:LYS177
|
4.1
|
9.5
|
1.0
|
OD1
|
A:ASP175
|
4.2
|
10.7
|
1.0
|
OE1
|
A:GLU201
|
4.2
|
12.2
|
1.0
|
N
|
A:GLY176
|
4.2
|
8.4
|
1.0
|
CA
|
A:GLY178
|
4.3
|
8.9
|
1.0
|
CG
|
A:GLU201
|
4.3
|
4.2
|
1.0
|
CA
|
A:ILE180
|
4.3
|
9.0
|
1.0
|
N
|
A:ASP175
|
4.3
|
7.3
|
1.0
|
CA
|
A:LYS177
|
4.3
|
9.8
|
1.0
|
C
|
A:GLY179
|
4.3
|
9.4
|
1.0
|
OD2
|
A:ASP198
|
4.4
|
4.1
|
1.0
|
N
|
A:LYS177
|
4.4
|
8.1
|
1.0
|
C
|
A:ASP175
|
4.4
|
8.3
|
1.0
|
N
|
A:LEU181
|
4.4
|
7.5
|
1.0
|
CA
|
A:GLY176
|
4.5
|
8.1
|
1.0
|
N
|
A:GLY179
|
4.6
|
8.6
|
1.0
|
CA
|
A:LEU181
|
4.6
|
6.4
|
1.0
|
O
|
A:LYS177
|
4.7
|
9.5
|
1.0
|
CA
|
A:ASP175
|
4.7
|
8.1
|
1.0
|
CB
|
A:ILE180
|
4.7
|
9.4
|
1.0
|
CB
|
A:ASP175
|
4.7
|
8.3
|
1.0
|
CA
|
A:GLY179
|
4.8
|
9.4
|
1.0
|
O
|
A:GLY179
|
4.8
|
9.8
|
1.0
|
O
|
A:ASP175
|
4.9
|
9.6
|
1.0
|
CD2
|
A:LEU181
|
5.0
|
5.1
|
1.0
|
|
Reference:
A.Mordini,
M.Mori,
A.Massaro,
V.Calderone,
M.Fragai,
C.Luchinat.
Contribution of Ligand Free Energy of Solvation to Design New Potent Mmps Inhibitors. J.Med.Chem. 2012.
ISSN: ISSN 0022-2623
Page generated: Sat Jul 13 18:12:21 2024
|