Fluorine in PDB 2y6c: The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger

All present enzymatic activity of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger:
3.4.24.23;

The structure of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger, PDB code: 2y6c was solved by K.Edman, M.Furber, P.Hemsley, C.Johansson, G.Pairaudeau, J.Petersen, M.Stocks, A.Tervo, A.Ward, E.Wells, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.23 / 1.70
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	76.669, 76.669, 61.238, 90.00, 90.00, 90.00
R / Rfree (%)	20.218 / 22.932

The structure of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Calcium	(Ca)	2 atoms
Zinc	(Zn)	2 atoms

The binding sites of Fluorine atom in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger (pdb code 2y6c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger, PDB code: 2y6c:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger within 5.0Å range: probe atom residue distance (Å) B Occ A:F1269 b:20.6 occ:1.00 F20 A:TQI1269 0.0 20.6 1.0 C3 A:TQI1269 1.4 19.4 1.0 F21 A:TQI1269 2.1 18.4 1.0 F22 A:TQI1269 2.2 20.0 1.0 C2 A:TQI1269 2.4 18.2 1.0 C8 A:TQI1269 2.6 18.1 1.0 C16 A:TQI1269 3.7 19.9 1.0 CB A:ALA182 3.7 13.0 1.0 OE2 A:GLU220 3.7 18.3 1.0 CB A:ALA216 3.7 12.0 1.0 CB A:LEU181 4.0 14.5 1.0 C7 A:TQI1269 4.0 18.5 1.0 CH2 A:TRP203 4.2 13.4 1.0 CD1 A:LEU181 4.3 15.9 1.0 CA A:ALA216 4.4 12.1 1.0 N A:ALA182 4.4 13.2 1.0 CL A:TQI1269 4.5 23.0 1.0 CZ3 A:TRP203 4.5 13.3 1.0 CD A:GLU220 4.5 13.4 1.0 CG A:GLU220 4.6 13.6 1.0 C A:LEU181 4.6 14.1 1.0 CA A:ALA182 4.7 13.6 1.0 O15 A:TQI1269 4.7 18.1 1.0 C23 A:TQI1269 4.7 19.5 1.0 CG A:LEU181 4.8 15.6 1.0 O A:ALA216 4.8 12.3 1.0 C19 A:TQI1269 4.9 19.6 1.0 O A:LEU181 4.9 13.7 1.0 CA A:LEU181 5.0 14.3 1.0

Fluorine binding site 2 out of 3 in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger within 5.0Å range: probe atom residue distance (Å) B Occ A:F1269 b:18.4 occ:1.00 F21 A:TQI1269 0.0 18.4 1.0 C3 A:TQI1269 1.4 19.4 1.0 F20 A:TQI1269 2.1 20.6 1.0 F22 A:TQI1269 2.2 20.0 1.0 C2 A:TQI1269 2.4 18.2 1.0 C16 A:TQI1269 3.1 19.9 1.0 OE2 A:GLU220 3.2 18.3 1.0 CL A:TQI1269 3.2 23.0 1.0 CA A:ALA216 3.3 12.1 1.0 O A:ALA216 3.3 12.3 1.0 C8 A:TQI1269 3.3 18.1 1.0 CB A:ALA216 3.4 12.0 1.0 C A:ALA216 3.7 12.3 1.0 CB A:HIS219 3.8 13.9 1.0 CG A:GLU220 3.8 13.6 1.0 CD A:GLU220 3.9 13.4 1.0 CD2 A:HIS219 4.0 14.6 1.0 CG A:HIS219 4.1 14.2 1.0 C23 A:TQI1269 4.3 19.5 1.0 N A:GLU220 4.5 13.1 1.0 N A:ALA216 4.5 12.2 1.0 C7 A:TQI1269 4.5 18.5 1.0 O A:TYR215 4.8 12.2 1.0 CB A:ALA182 4.9 13.0 1.0 CA A:HIS219 4.9 13.6 1.0 C19 A:TQI1269 4.9 19.6 1.0 N A:ALA217 5.0 12.2 1.0

Fluorine binding site 3 out of 3 in the The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger within 5.0Å range: probe atom residue distance (Å) B Occ A:F1269 b:20.0 occ:1.00 F22 A:TQI1269 0.0 20.0 1.0 C3 A:TQI1269 1.4 19.4 1.0 F20 A:TQI1269 2.2 20.6 1.0 F21 A:TQI1269 2.2 18.4 1.0 C2 A:TQI1269 2.4 18.2 1.0 C16 A:TQI1269 3.0 19.9 1.0 CL A:TQI1269 3.0 23.0 1.0 C8 A:TQI1269 3.4 18.1 1.0 CB A:ALA216 3.5 12.0 1.0 CD2 A:TYR241 3.6 22.6 1.0 CA A:ALA216 3.8 12.1 1.0 CB A:TYR241 4.3 23.6 1.0 C23 A:TQI1269 4.3 19.5 1.0 CG A:TYR241 4.3 23.8 1.0 CG2 A:ILE211 4.3 14.2 1.0 CE2 A:TYR241 4.3 21.2 1.0 CD1 A:LEU181 4.5 15.9 1.0 C7 A:TQI1269 4.6 18.5 1.0 N A:ALA216 4.6 12.2 1.0 C A:ALA216 4.9 12.3 1.0 O A:ALA216 4.9 12.3 1.0 C19 A:TQI1269 4.9 19.6 1.0

K.Edman, M.Furber, P.Hemsley, C.Johansson, G.Pairaudeau, J.Petersen, M.Stocks, A.Tervo, A.Ward, E.Wells, L.Wissler. The Discovery of MMP7 Inhibitors Exploiting A Novel Selectivity Trigger. Chemmedchem V. 6 769 2011.
ISSN: ISSN 1860-7179
PubMed: 21520417
DOI: 10.1002/CMDC.201000550