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Zinc 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:

Calcium (Ca) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 1utt

Go back to Zinc Binding Sites List in 1utt
Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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:Zn1267

b:28.5
occ:1.00
 O2 A:HAE1265 2.1 30.9 1.0
NE2 A:HIS218 2.1 25.8 1.0
NE2 A:HIS222 2.1 20.8 1.0
NE2 A:HIS228 2.1 28.0 1.0
O A:HAE1265 2.2 32.5 1.0
C2 A:HAE1265 3.0 32.1 1.0
CD2 A:HIS228 3.0 25.2 1.0
N A:HAE1265 3.0 30.0 1.0
CD2 A:HIS218 3.1 23.8 1.0
CD2 A:HIS222 3.1 21.0 1.0
CE1 A:HIS218 3.1 24.8 1.0
CE1 A:HIS222 3.1 20.9 1.0
CE1 A:HIS228 3.2 26.7 1.0
CG A:HIS228 4.2 26.7 1.0
CG A:HIS218 4.2 25.7 1.0
ND1 A:HIS218 4.2 25.1 1.0
O A:HOH2095 4.2 22.4 1.0
ND1 A:HIS222 4.2 20.8 1.0
CG A:HIS222 4.3 23.2 1.0
ND1 A:HIS228 4.3 26.7 1.0
OE2 A:GLU219 4.4 25.5 1.0
C1 A:HAE1265 4.4 28.4 1.0
C17 A:CP81266 4.9 25.9 1.0
CE A:MET236 4.9 21.5 1.0
C13 A:CP81266 5.0 26.1 1.0

Zinc binding site 2 out of 2 in 1utt

Go back to Zinc Binding Sites List in 1utt
Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn 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:Zn1268

b:29.3
occ:1.00
 OD2 A:ASP170 2.0 28.4 1.0
ND1 A:HIS196 2.0 22.5 1.0
NE2 A:HIS183 2.0 19.7 1.0
NE2 A:HIS168 2.0 22.9 1.0
CD2 A:HIS168 2.9 23.8 1.0
CE1 A:HIS183 2.9 20.0 1.0
CE1 A:HIS196 3.0 24.8 1.0
CG A:ASP170 3.0 26.8 1.0
CG A:HIS196 3.1 23.8 1.0
CD2 A:HIS183 3.1 21.1 1.0
CE1 A:HIS168 3.1 24.7 1.0
OD1 A:ASP170 3.2 22.6 1.0
CB A:HIS196 3.4 23.7 1.0
ND1 A:HIS183 4.1 22.1 1.0
NE2 A:HIS196 4.1 23.7 1.0
CG A:HIS168 4.1 25.1 1.0
CD2 A:HIS196 4.2 24.1 1.0
ND1 A:HIS168 4.2 22.8 1.0
CG A:HIS183 4.2 21.7 1.0
O A:HIS172 4.3 27.6 1.0
CB A:ASP170 4.3 28.6 1.0
CZ A:PHE174 4.5 26.8 1.0
CE2 A:PHE174 4.6 26.5 1.0
O A:HOH2034 4.8 32.5 1.0
CE1 A:PHE185 4.8 31.7 1.0
CA A:HIS196 5.0 23.5 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: Wed Oct 16 19:37:09 2024

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