Atomistry » Zinc » PDB 1rae-1rpj » 1ros
Atomistry »
  Zinc »
    PDB 1rae-1rpj »
      1ros »

Zinc in PDB 1ros: 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: 1ros 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) 24.30 / 2.00
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 123.200, 123.200, 59.500, 90.00, 90.00, 120.00
R / Rfree (%) 19.9 / 23.9

Other elements in 1ros:

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) 6 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 1ros). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 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: 1ros:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 1ros

Go back to Zinc Binding Sites List in 1ros
Zinc 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 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:Zn400

b:15.8
occ:1.00
O5 A:DEO1 1.9 15.0 1.0
NE2 A:HIS228 2.1 13.8 1.0
NE2 A:HIS222 2.1 12.8 1.0
NE2 A:HIS218 2.1 12.0 1.0
C28 A:DEO1 2.5 16.1 1.0
O6 A:DEO1 2.6 13.2 1.0
CE1 A:HIS218 2.9 14.2 1.0
CE1 A:HIS222 3.0 14.4 1.0
CE1 A:HIS228 3.0 9.6 1.0
CD2 A:HIS228 3.0 11.1 1.0
CD2 A:HIS222 3.1 12.7 1.0
CD2 A:HIS218 3.1 14.0 1.0
C11 A:DEO1 4.1 17.8 1.0
ND1 A:HIS218 4.1 11.7 1.0
ND1 A:HIS228 4.1 9.4 1.0
ND1 A:HIS222 4.1 12.9 1.0
C3 A:DEO1 4.2 14.5 1.0
O A:HOH430 4.2 16.7 1.0
CG A:HIS228 4.2 9.6 1.0
CG A:HIS222 4.2 11.3 1.0
C2 A:DEO1 4.2 17.7 1.0
CG A:HIS218 4.2 14.1 1.0
C8 A:DEO1 4.3 16.0 1.0
C1 A:DEO1 4.4 12.9 1.0
N1 A:DEO1 4.4 16.6 1.0
C15 A:DEO1 4.5 15.6 1.0
C4 A:DEO1 4.6 15.2 1.0
OE2 A:GLU219 4.7 15.4 1.0
C7 A:DEO1 4.7 15.3 1.0
C12 A:DEO1 4.7 15.1 1.0
O1 A:DEO1 4.8 16.9 1.0
C10 A:DEO1 4.8 20.0 1.0
C16 A:DEO1 4.8 16.0 1.0
C14 A:DEO1 4.9 14.7 1.0
O2 A:DEO1 4.9 19.4 1.0

Zinc binding site 2 out of 4 in 1ros

Go back to Zinc Binding Sites List in 1ros
Zinc 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 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:Zn401

b:16.6
occ:1.00
NE2 A:HIS168 1.9 15.1 1.0
NE2 A:HIS183 2.0 14.7 1.0
OD2 A:ASP170 2.0 20.3 1.0
ND1 A:HIS196 2.1 17.3 1.0
CD2 A:HIS168 2.8 14.7 1.0
CE1 A:HIS183 2.9 15.6 1.0
CG A:ASP170 3.0 17.4 1.0
CE1 A:HIS196 3.0 15.6 1.0
CE1 A:HIS168 3.1 15.9 1.0
CD2 A:HIS183 3.1 14.0 1.0
CG A:HIS196 3.1 16.4 1.0
OD1 A:ASP170 3.3 15.4 1.0
CB A:HIS196 3.4 14.4 1.0
CG A:HIS168 4.0 16.4 1.0
ND1 A:HIS183 4.0 12.9 1.0
ND1 A:HIS168 4.1 13.8 1.0
CG A:HIS183 4.1 12.5 1.0
NE2 A:HIS196 4.2 18.3 1.0
CD2 A:HIS196 4.2 15.3 1.0
CB A:ASP170 4.3 17.7 1.0
O A:HIS172 4.3 17.0 1.0
CE1 A:PHE185 4.4 17.2 1.0
CZ A:PHE174 4.6 16.5 1.0
CZ A:PHE185 4.7 16.6 1.0
CE2 A:PHE174 4.7 17.3 1.0
CA A:HIS196 4.9 14.7 1.0

Zinc binding site 3 out of 4 in 1ros

Go back to Zinc Binding Sites List in 1ros
Zinc 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 Zinc with other atoms in the Zn 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
B:Zn500

b:15.8
occ:1.00
O5 B:DEO1 1.9 15.0 1.0
NE2 B:HIS218 2.0 11.4 1.0
NE2 B:HIS228 2.0 13.7 1.0
NE2 B:HIS222 2.1 14.0 1.0
C28 B:DEO1 2.6 16.1 1.0
O6 B:DEO1 2.6 13.2 1.0
CE1 B:HIS218 2.8 13.2 1.0
CE1 B:HIS228 3.0 11.4 1.0
CE1 B:HIS222 3.0 15.1 1.0
CD2 B:HIS228 3.0 12.5 1.0
CD2 B:HIS222 3.1 12.7 1.0
CD2 B:HIS218 3.1 11.6 1.0
ND1 B:HIS218 4.0 11.7 1.0
C11 B:DEO1 4.1 17.8 1.0
ND1 B:HIS228 4.1 10.9 1.0
O B:HOH529 4.1 23.3 1.0
CG B:HIS218 4.1 11.6 1.0
ND1 B:HIS222 4.1 12.5 1.0
CG B:HIS228 4.2 10.8 1.0
C3 B:DEO1 4.2 14.5 1.0
CG B:HIS222 4.2 11.4 1.0
C2 B:DEO1 4.3 17.7 1.0
C8 B:DEO1 4.3 16.0 1.0
C15 B:DEO1 4.4 15.6 1.0
N1 B:DEO1 4.4 16.6 1.0
C1 B:DEO1 4.5 12.9 1.0
C4 B:DEO1 4.6 15.2 1.0
C12 B:DEO1 4.7 15.1 1.0
O1 B:DEO1 4.8 16.9 1.0
OE2 B:GLU219 4.8 16.2 1.0
C16 B:DEO1 4.8 16.0 1.0
C7 B:DEO1 4.8 15.3 1.0
C10 B:DEO1 4.8 20.0 1.0
C14 B:DEO1 4.8 14.7 1.0
CE B:MET236 4.9 15.6 1.0

Zinc binding site 4 out of 4 in 1ros

Go back to Zinc Binding Sites List in 1ros
Zinc 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 Zinc with other atoms in the Zn 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
B:Zn501

b:16.0
occ:1.00
OD2 B:ASP170 1.9 18.1 1.0
NE2 B:HIS168 2.0 14.9 1.0
ND1 B:HIS196 2.0 8.9 1.0
NE2 B:HIS183 2.1 17.9 1.0
CD2 B:HIS168 2.8 15.2 1.0
CG B:ASP170 2.8 15.6 1.0
CE1 B:HIS183 2.9 18.2 1.0
CE1 B:HIS196 2.9 10.1 1.0
CG B:HIS196 3.1 9.9 1.0
CE1 B:HIS168 3.1 13.6 1.0
OD1 B:ASP170 3.1 16.8 1.0
CD2 B:HIS183 3.2 14.8 1.0
CB B:HIS196 3.5 11.9 1.0
CG B:HIS168 4.0 15.4 1.0
ND1 B:HIS183 4.1 14.2 1.0
NE2 B:HIS196 4.1 10.6 1.0
ND1 B:HIS168 4.1 15.0 1.0
CD2 B:HIS196 4.2 10.0 1.0
CB B:ASP170 4.2 17.9 1.0
CG B:HIS183 4.2 13.6 1.0
O B:HIS172 4.3 16.6 1.0
CE1 B:PHE185 4.4 17.5 1.0
CE2 B:PHE174 4.6 18.5 1.0
CZ B:PHE174 4.7 16.9 1.0
CZ B:PHE185 4.8 17.6 1.0
CA B:HIS196 4.9 11.9 1.0
O B:HOH507 5.0 14.3 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 18:38:31 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy