Zinc in PDB 1g05: Heterocycle-Based Mmp Inhibitor with P2'Substituents

All present enzymatic activity of Heterocycle-Based Mmp Inhibitor with P2'Substituents:
3.4.24.17;

The structure of Heterocycle-Based Mmp Inhibitor with P2'Substituents, PDB code: 1g05 was solved by S.Pikul, K.M.Dunham, N.G.Almstead, B.De, M.G.Natchus, Y.O.Taiwo, L.E.Williams, B.A.Hynd, L.C.Hsieh, M.J.Janusz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.850, 78.220, 104.740, 90.00, 90.00, 90.00
R / Rfree (%)	24.3 / 29.3

The structure of Heterocycle-Based Mmp Inhibitor with P2'Substituents also contains other interesting chemical elements:

Calcium

(Ca)

6 atoms

The binding sites of Zinc atom in the Heterocycle-Based Mmp Inhibitor with P2'Substituents (pdb code 1g05). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Heterocycle-Based Mmp Inhibitor with P2'Substituents, PDB code: 1g05:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:29.4 occ:1.00 NE2 A:HIS201 2.0 26.7 1.0 NE2 A:HIS211 2.1 32.3 1.0 NE2 A:HIS205 2.2 28.0 1.0 CE1 A:HIS201 2.9 27.1 1.0 CD2 A:HIS201 3.0 26.8 1.0 CD2 A:HIS211 3.1 32.5 1.0 CE1 A:HIS211 3.1 32.1 1.0 CE1 A:HIS205 3.2 28.5 1.0 CD2 A:HIS205 3.2 28.0 1.0 ND1 A:HIS201 4.1 27.6 1.0 CG A:HIS201 4.1 27.3 1.0 OH A:TYR223 4.1 75.6 1.0 ND1 A:HIS211 4.2 32.4 1.0 CG A:HIS211 4.2 32.4 1.0 ND1 A:HIS205 4.3 28.0 1.0 CG A:HIS205 4.3 27.8 1.0 OE2 A:GLU202 4.8 29.6 1.0 CE A:MET219 4.8 26.0 1.0 CZ A:TYR223 4.9 74.9 1.0 CE1 A:TYR223 4.9 74.6 1.0

Zinc binding site 2 out of 4 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn302 b:31.5 occ:1.00 NE2 A:HIS151 2.0 30.6 1.0 NE2 A:HIS166 2.0 26.3 1.0 OD2 A:ASP153 2.0 35.5 1.0 ND1 A:HIS179 2.1 27.1 1.0 CE1 A:HIS166 2.9 27.0 1.0 CD2 A:HIS151 2.9 31.1 1.0 CE1 A:HIS151 3.0 30.3 1.0 CG A:ASP153 3.0 34.1 1.0 CE1 A:HIS179 3.0 27.2 1.0 OD1 A:ASP153 3.1 33.8 1.0 CD2 A:HIS166 3.1 27.0 1.0 CG A:HIS179 3.1 26.6 1.0 CB A:HIS179 3.5 26.1 1.0 ND1 A:HIS151 4.0 31.2 1.0 ND1 A:HIS166 4.1 27.3 1.0 CG A:HIS151 4.1 31.3 1.0 NE2 A:HIS179 4.1 26.9 1.0 CG A:HIS166 4.2 27.3 1.0 CD2 A:HIS179 4.2 26.0 1.0 O A:TYR155 4.2 34.3 1.0 OH A:TYR168 4.3 31.5 1.0 CB A:ASP153 4.4 33.5 1.0 CZ A:PHE157 4.6 31.0 1.0 CE1 A:TYR168 4.7 29.0 1.0 CE1 A:PHE157 4.7 30.3 1.0 CZ A:TYR168 5.0 29.4 1.0

Zinc binding site 3 out of 4 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn801 b:35.6 occ:1.00 OA B:BBH901 1.7 46.8 1.0 NE2 B:HIS705 2.0 28.0 1.0 NE2 B:HIS701 2.0 32.1 1.0 NE2 B:HIS711 2.1 37.2 1.0 OB B:BBH901 2.2 48.6 1.0 NA B:BBH901 2.6 47.5 1.0 C B:BBH901 2.8 47.5 1.0 CD2 B:HIS701 2.9 31.7 1.0 CE1 B:HIS705 3.0 27.9 1.0 CD2 B:HIS711 3.0 38.6 1.0 CD2 B:HIS705 3.0 27.9 1.0 CE1 B:HIS701 3.1 31.9 1.0 CE1 B:HIS711 3.2 38.2 1.0 O B:HOH45 4.0 33.7 1.0 ND1 B:HIS705 4.1 28.5 1.0 CG B:HIS701 4.1 30.8 1.0 CG B:HIS705 4.1 27.9 1.0 ND1 B:HIS701 4.2 30.5 1.0 CG B:HIS711 4.2 38.8 1.0 ND1 B:HIS711 4.3 38.9 1.0 C13 B:BBH901 4.3 46.8 1.0 OE1 B:GLU702 4.3 33.4 1.0 OE2 B:GLU702 4.6 34.0 1.0 C6 B:BBH901 4.7 39.0 1.0 N12 B:BBH901 4.9 45.6 1.0 C5 B:BBH901 4.9 38.7 1.0 CE B:MET719 4.9 32.3 1.0 CD B:GLU702 4.9 33.9 1.0

Zinc binding site 4 out of 4 in the Heterocycle-Based Mmp Inhibitor with P2'Substituents


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Heterocycle-Based Mmp Inhibitor with P2'Substituents within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn802 b:34.5 occ:1.00 ND1 B:HIS679 1.9 32.2 1.0 NE2 B:HIS666 2.0 28.6 1.0 OD2 B:ASP653 2.0 30.7 1.0 NE2 B:HIS651 2.2 29.3 1.0 CE1 B:HIS679 2.8 31.3 1.0 CE1 B:HIS666 2.9 28.2 1.0 CG B:ASP653 3.0 31.1 1.0 CG B:HIS679 3.0 31.4 1.0 CD2 B:HIS651 3.0 30.3 1.0 CD2 B:HIS666 3.1 28.9 1.0 CE1 B:HIS651 3.2 29.6 1.0 OD1 B:ASP653 3.2 31.3 1.0 CB B:HIS679 3.5 30.4 1.0 OH B:TYR668 3.9 30.3 1.0 NE2 B:HIS679 4.0 31.4 1.0 ND1 B:HIS666 4.1 28.2 1.0 CD2 B:HIS679 4.1 31.2 1.0 CG B:HIS666 4.2 28.6 1.0 CG B:HIS651 4.2 31.0 1.0 O B:TYR655 4.2 33.7 1.0 ND1 B:HIS651 4.3 30.3 1.0 CB B:ASP653 4.3 31.4 1.0 CE1 B:TYR668 4.5 30.5 1.0 CE1 B:PHE657 4.6 31.6 1.0 CZ B:PHE657 4.7 31.8 1.0 CZ B:TYR668 4.7 30.3 1.0 CA B:HIS679 5.0 30.8 1.0

S.Pikul, K.M.Dunham, N.G.Almstead, B.De, M.G.Natchus, Y.O.Taiwo, L.E.Williams, B.A.Hynd, L.C.Hsieh, M.J.Janusz, F.Gu, G.E.Mieling. Heterocycle-Based Mmp Inhibitors with P2' Substituents. Bioorg.Med.Chem.Lett. V. 11 1009 2001.
ISSN: ISSN 0960-894X
PubMed: 11327577
DOI: 10.1016/S0960-894X(01)00137-8