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Calcium in PDB 2hu6: Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor

Enzymatic activity of Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor

All present enzymatic activity of Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor:
3.4.24.65;

Protein crystallography data

The structure of Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor, PDB code: 2hu6 was solved by C.Mannino, M.Nievo, F.Machetti, A.Papakyriakou, V.Calderone, M.Fragai, A.Guarna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.68 / 1.32
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 51.250, 60.179, 53.974, 90.00, 114.59, 90.00
R / Rfree (%) 16.1 / 18.2

Other elements in 2hu6:

The structure of Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor (pdb code 2hu6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor, PDB code: 2hu6:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 2hu6

Go back to Calcium Binding Sites List in 2hu6
Calcium binding site 1 out of 3 in the Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic 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-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca266

b:13.3
occ:1.00
 O A:GLY192 2.3 8.8 1.0
O A:HOH470 2.4 17.2 1.0
O A:GLY190 2.4 14.2 1.0
O A:ASP158 2.5 9.5 1.0
O A:HOH405 2.5 9.6 1.0
OD2 A:ASP194 2.5 8.7 1.0
CG A:ASP194 3.5 8.1 1.0
C A:GLY192 3.5 8.7 1.0
C A:ASP158 3.5 9.0 1.0
O A:HOH650 3.6 30.9 1.0
C A:GLY190 3.6 14.0 1.0
C A:ILE191 3.9 11.9 1.0
OD1 A:ASP194 3.9 8.6 1.0
O A:ALA157 4.0 11.5 1.0
N A:GLY192 4.0 10.7 1.0
O A:ILE191 4.1 11.0 1.0
CA A:ILE191 4.2 13.2 1.0
O A:HOH463 4.2 19.2 1.0
N A:ASP194 4.3 7.1 1.0
CA A:GLY192 4.3 9.8 1.0
CA A:ASP158 4.3 9.5 1.0
N A:ILE191 4.4 13.2 1.0
N A:ILE159 4.4 8.3 1.0
N A:GLY193 4.5 8.5 1.0
O A:GLY188 4.5 12.8 1.0
CA A:GLY193 4.6 8.2 1.0
CA A:ILE159 4.6 8.1 1.0
N A:LEU160 4.6 8.2 1.0
CA A:GLY190 4.6 14.2 1.0
N A:GLY190 4.7 14.4 1.0
C A:GLY193 4.7 7.6 1.0
CB A:ASP194 4.7 7.4 1.0
CA A:ASP194 4.8 7.2 1.0
O A:HOH438 4.9 12.3 1.0
C A:ALA157 4.9 11.3 1.0
O A:HOH636 5.0 46.5 1.0
C A:SER189 5.0 14.6 1.0

Calcium binding site 2 out of 3 in 2hu6

Go back to Calcium Binding Sites List in 2hu6
Calcium binding site 2 out of 3 in the Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic 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-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca267

b:7.1
occ:1.00
 O A:HOH428 2.3 9.8 1.0
O A:GLU199 2.3 6.6 1.0
OE2 A:GLU199 2.4 6.8 1.0
OD2 A:ASP124 2.4 7.3 1.0
O A:HOH410 2.4 9.4 1.0
O A:GLU201 2.4 7.1 1.0
OD1 A:ASP124 2.6 8.4 1.0
CG A:ASP124 2.8 7.5 1.0
C A:GLU199 3.5 6.5 1.0
CD A:GLU199 3.5 7.1 1.0
C A:GLU201 3.6 7.2 1.0
CG A:GLU199 3.9 6.8 1.0
OG1 A:THR122 4.1 7.7 1.0
CA A:GLU199 4.1 6.4 1.0
CA A:PHE202 4.2 7.5 1.0
CB A:ASP124 4.3 7.4 1.0
N A:PHE202 4.4 7.3 1.0
CD1 A:TRP203 4.4 5.8 1.0
N A:GLU201 4.4 7.1 1.0
N A:ASP200 4.5 6.6 1.0
C A:ASP200 4.6 7.3 1.0
OE1 A:GLU199 4.6 8.4 1.0
CB A:GLU199 4.6 6.4 1.0
CA A:ASP200 4.7 7.1 1.0
CA A:GLU201 4.7 7.0 1.0
NH2 A:ARG165 4.7 12.7 1.0
O A:HOH420 4.7 11.7 1.0
N A:TRP203 4.8 7.0 1.0
CD1 A:PHE202 4.8 9.1 1.0
NE1 A:TRP203 4.9 6.4 1.0

Calcium binding site 3 out of 3 in 2hu6

Go back to Calcium Binding Sites List in 2hu6
Calcium binding site 3 out of 3 in the Crystal Structure of Human Mmp-12 in Complex with Acetohydroxamic Acid and A Bicyclic 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-12 in Complex with Acetohydroxamic Acid and A Bicyclic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca268

b:8.3
occ:1.00
 OE2 A:GLU201 2.3 10.7 1.0
O A:GLY176 2.3 8.9 1.0
O A:ILE180 2.3 8.8 1.0
O A:GLY178 2.3 9.7 1.0
OD2 A:ASP175 2.4 8.5 1.0
OD1 A:ASP198 2.4 7.9 1.0
CG A:ASP198 3.4 6.5 1.0
C A:ILE180 3.4 8.7 1.0
CD A:GLU201 3.5 9.7 1.0
C A:GLY176 3.5 9.2 1.0
CG A:ASP175 3.5 9.0 1.0
C A:GLY178 3.5 9.9 1.0
N A:GLY178 3.9 10.1 1.0
N A:ILE180 3.9 9.0 1.0
CB A:ASP198 4.0 6.3 1.0
OD1 A:ASP175 4.1 9.5 1.0
N A:GLY176 4.1 8.7 1.0
C A:LYS177 4.2 10.1 1.0
CA A:ILE180 4.2 9.3 1.0
OE1 A:GLU201 4.2 10.1 1.0
CA A:GLY178 4.3 9.9 1.0
C A:GLY179 4.3 9.5 1.0
N A:ASP175 4.3 8.8 1.0
C A:ASP175 4.3 9.2 1.0
OD2 A:ASP198 4.4 6.6 1.0
N A:LYS177 4.4 9.3 1.0
CA A:LYS177 4.4 9.9 1.0
CA A:GLY176 4.4 8.8 1.0
N A:LEU181 4.4 8.4 1.0
CG A:GLU201 4.5 8.3 1.0
N A:GLY179 4.5 9.8 1.0
CB A:ILE180 4.6 9.3 1.0
CA A:LEU181 4.6 8.0 1.0
CA A:ASP175 4.7 9.1 1.0
CB A:ASP175 4.7 9.3 1.0
CA A:GLY179 4.7 9.6 1.0
O A:ASP175 4.8 9.8 1.0
O A:LYS177 4.8 10.9 1.0
O A:GLY179 4.9 9.9 1.0

Reference:

C.Mannino, M.Nievo, F.Machetti, A.Papakyriakou, V.Calderone, M.Fragai, A.Guarna. Synthesis of Bicyclic Molecular Scaffolds (Btaa): An Investigation Towards New Selective Mmp-12 Inhibitors. Bioorg.Med.Chem. V. 14 7392 2006.
ISSN: ISSN 0968-0896
PubMed: 16899369
DOI: 10.1016/J.BMC.2006.07.028
Page generated: Fri Jul 12 12:51:12 2024

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