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Calcium in PDB 1utt: Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid

Enzymatic activity of Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid

All present enzymatic activity of Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid:
3.4.24.65;

Protein crystallography data

The structure of Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid, PDB code: 1utt was solved by R.Morales, S.Perrier, J.M.Florent, J.Beltra, S.Dufour, I.De Mendez, P.Manceau, A.Tertre, F.Moreau, D.Compere, A.C.Dublanchet, M.O'gara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 2.20
Space group P 41 3 2
Cell size a, b, c (Å), α, β, γ (°) 125.041, 125.041, 125.041, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1utt:

The structure of Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid (pdb code 1utt). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid, PDB code: 1utt:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in 1utt

Go back to Calcium Binding Sites List in 1utt
Calcium binding site 1 out of 4 in the Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid


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 Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1269

b:25.2
occ:1.00
 OE2 A:GLU201 2.2 21.6 1.0
O A:GLY176 2.2 25.9 1.0
O A:ILE180 2.3 24.0 1.0
O A:GLY178 2.4 24.7 1.0
OD1 A:ASP198 2.4 21.2 1.0
OD2 A:ASP175 2.4 24.5 1.0
C A:ILE180 3.4 25.1 1.0
CG A:ASP198 3.5 23.2 1.0
C A:GLY176 3.5 25.3 1.0
C A:GLY178 3.5 26.1 1.0
CD A:GLU201 3.5 24.4 1.0
CG A:ASP175 3.6 27.7 1.0
N A:GLY178 3.7 26.1 1.0
N A:ILE180 3.9 24.3 1.0
N A:GLY176 4.0 24.0 1.0
OD1 A:ASP175 4.1 28.2 1.0
C A:LYS177 4.1 25.5 1.0
CB A:ASP198 4.1 22.8 1.0
CA A:GLY178 4.2 26.6 1.0
CA A:ILE180 4.2 24.9 1.0
C A:ASP175 4.3 24.7 1.0
OE1 A:GLU201 4.3 24.3 1.0
CG A:GLU201 4.3 22.3 1.0
N A:ASP175 4.4 25.1 1.0
N A:LYS177 4.4 25.8 1.0
C A:GLY179 4.4 24.3 1.0
CA A:GLY176 4.4 23.7 1.0
OD2 A:ASP198 4.4 22.1 1.0
CA A:LYS177 4.4 26.5 1.0
N A:LEU181 4.4 23.7 1.0
N A:GLY179 4.5 24.6 1.0
CA A:LEU181 4.6 23.6 1.0
CA A:ASP175 4.6 24.4 1.0
CB A:ILE180 4.7 25.0 1.0
CA A:GLY179 4.7 23.9 1.0
CB A:ASP175 4.7 24.6 1.0
O A:LYS177 4.7 23.3 1.0
O A:ASP175 4.8 24.9 1.0
O A:HOH2037 4.8 27.6 1.0

Calcium binding site 2 out of 4 in 1utt

Go back to Calcium Binding Sites List in 1utt
Calcium binding site 2 out of 4 in the Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid


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 Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1270

b:48.7
occ:1.00
 O A:GLY192 2.3 32.2 1.0
O A:ASP158 2.4 33.1 1.0
OD2 A:ASP194 2.4 27.8 1.0
O A:GLY190 2.6 45.9 1.0
O A:HOH2048 2.7 32.3 1.0
CG A:ASP194 3.4 28.7 1.0
C A:GLY192 3.5 32.1 1.0
C A:ASP158 3.5 32.6 1.0
O A:HOH2050 3.7 42.6 1.0
C A:GLY190 3.7 44.6 1.0
C A:ILE191 3.8 39.3 1.0
O A:ILE191 3.9 38.4 1.0
OD1 A:ASP194 3.9 30.9 1.0
N A:GLY192 3.9 36.2 1.0
N A:ASP194 4.1 26.4 1.0
O A:GLY188 4.2 39.1 1.0
CA A:GLY192 4.2 33.5 1.0
CA A:ILE191 4.3 42.2 1.0
O A:ALA157 4.3 35.3 1.0
N A:ILE159 4.4 31.2 1.0
N A:ILE191 4.4 43.1 1.0
CA A:ASP158 4.4 33.1 1.0
CA A:ILE159 4.5 29.7 1.0
N A:GLY193 4.5 30.1 1.0
CB A:ASP194 4.6 26.3 1.0
N A:LEU160 4.6 29.3 1.0
C A:GLY193 4.6 27.7 1.0
CA A:GLY193 4.6 28.5 1.0
N A:GLY190 4.7 44.5 1.0
CA A:ASP194 4.7 26.1 1.0
CA A:GLY190 4.7 44.7 1.0
C A:SER189 4.8 44.9 1.0
O A:SER189 4.9 47.4 1.0
CH2 A:TRP109 4.9 33.9 1.0

Calcium binding site 3 out of 4 in 1utt

Go back to Calcium Binding Sites List in 1utt
Calcium binding site 3 out of 4 in the Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid


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 Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1271

b:41.2
occ:1.00
 O A:GLU199 2.3 22.6 1.0
OE2 A:GLU199 2.4 25.7 1.0
OD1 A:ASP124 2.4 28.9 1.0
O A:GLU201 2.5 23.6 1.0
OD2 A:ASP124 2.8 30.0 1.0
CG A:ASP124 2.9 29.9 1.0
CD A:GLU199 3.4 26.5 1.0
C A:GLU199 3.4 24.5 1.0
C A:GLU201 3.7 25.3 1.0
CG A:GLU199 3.8 23.8 1.0
OG1 A:THR122 4.0 25.6 1.0
CA A:GLU199 4.1 24.2 1.0
CA A:PHE202 4.3 26.1 1.0
CD1 A:TRP203 4.3 23.2 1.0
N A:GLU201 4.3 23.5 1.0
CB A:ASP124 4.4 30.7 1.0
N A:PHE202 4.5 26.1 1.0
C A:ASP200 4.5 24.7 1.0
N A:ASP200 4.5 23.8 1.0
OE1 A:GLU199 4.5 28.2 1.0
CB A:GLU199 4.5 25.5 1.0
CA A:ASP200 4.7 24.2 1.0
N A:TRP203 4.7 24.7 1.0
NE1 A:TRP203 4.7 23.2 1.0
CA A:GLU201 4.7 24.0 1.0
NH2 A:ARG165 4.8 35.8 1.0
O A:ASP200 4.9 25.5 1.0

Calcium binding site 4 out of 4 in 1utt

Go back to Calcium Binding Sites List in 1utt
Calcium binding site 4 out of 4 in the Crystal Structure of Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid


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 Mmp-12 Complexed to 2-(1,3-Dioxo-1,3-Dihydro-2H- Isoindol-2-Yl)Ethyl-4-(4-Ethoxy[1,1-Biphenyl]-4-Yl)-4-Oxobutanoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1272

b:20.6
occ:0.50
 NE2 A:HIS172 2.1 33.3 1.0
CE1 A:HIS172 3.0 30.7 1.0
CD2 A:HIS172 3.0 28.2 1.0
ND1 A:HIS172 4.1 27.1 1.0
CG A:HIS172 4.2 28.9 1.0
O A:ASP170 4.4 31.1 1.0
CB A:PHE171 4.8 28.2 1.0
O A:PHE171 5.0 28.2 1.0

Reference:

R.Morales, S.Perrier, J.M.Florent, J.Beltra, S.Dufour, I.De Mendez, P.Manceau, A.Tertre, F.Moreau, D.Compere, A.C.Dublanchet, M.O'gara. Crystal Structures of Novel Non-Peptidic, Non-Zinc Chelating Inhibitors Bound to Mmp-12. J. Mol. Biol. V. 341 1063 2004.
ISSN: ISSN 0022-2836
PubMed: 15289103
DOI: 10.1016/J.JMB.2004.06.039
Page generated: Thu Jul 11 23:40:18 2024

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