Fluorine in PDB 2qve: Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor

All present enzymatic activity of Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor:
5.4.3.6;

The structure of Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor, PDB code: 2qve was solved by C.V.Christianson, T.J.Montavon, S.D.Bruner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.00
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.435, 145.863, 75.048, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 22.4

The binding sites of Fluorine atom in the Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor (pdb code 2qve). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor, PDB code: 2qve:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F991 b:34.1 occ:1.00 F1 A:247991 0.0 34.1 1.0 CAH A:247991 1.1 34.5 1.0 F2 A:247991 1.8 34.1 1.0 CAI A:247991 2.1 35.5 1.0 CAG A:247991 2.1 33.8 1.0 OH A:TYR63 2.4 35.8 1.0 CAB A:247991 2.6 32.5 1.0 CAA A:247991 2.6 33.4 1.0 OAL A:247991 2.7 33.3 1.0 OAM A:247991 3.1 38.2 1.0 CZ A:TYR63 3.2 35.1 1.0 NAJ A:247991 3.4 34.6 1.0 N A:GLY70 3.5 40.6 1.0 CA A:GLY70 3.5 39.5 1.0 CE2 A:TYR63 3.7 35.4 1.0 CAD A:247991 3.8 31.8 1.0 CAC A:247991 3.8 33.6 1.0 CB2 A:MDO152 4.0 31.4 1.0 OH B:TYR308 4.0 36.3 1.0 O A:HOH1134 4.1 34.6 1.0 CE1 A:TYR63 4.1 34.6 1.0 ND2 A:ASN441 4.1 33.8 1.0 C A:TYR69 4.7 41.3 1.0 C A:GLY70 4.7 38.9 1.0 CAE A:247991 4.7 30.2 1.0 CAF A:247991 4.7 31.6 1.0 CE1 B:TYR308 4.8 34.1 1.0 CD2 A:TYR63 4.8 36.2 1.0 CZ B:TYR308 4.9 34.9 1.0 NH2 B:ARG311 5.0 25.7 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F991 b:34.1 occ:1.00 F2 A:247991 0.0 34.1 1.0 CAH A:247991 1.1 34.5 1.0 F1 A:247991 1.8 34.1 1.0 CAI A:247991 2.1 35.5 1.0 CAG A:247991 2.1 33.8 1.0 OH B:TYR308 2.3 36.3 1.0 NAJ A:247991 2.6 34.6 1.0 CB2 A:MDO152 2.6 31.4 1.0 OAL A:247991 2.7 33.3 1.0 CAB A:247991 2.8 32.5 1.0 CAA A:247991 2.9 33.4 1.0 OAM A:247991 3.1 38.2 1.0 CZ B:TYR308 3.4 34.9 1.0 CE1 B:TYR308 3.6 34.1 1.0 CA2 A:MDO152 4.0 30.1 1.0 OH A:TYR63 4.0 35.8 1.0 CZ A:PHE356 4.0 25.0 1.0 CAD A:247991 4.1 31.8 1.0 CAC A:247991 4.2 33.6 1.0 OE1 A:GLN442 4.3 38.0 1.0 CE2 A:PHE356 4.3 24.3 1.0 ND2 A:ASN441 4.3 33.8 1.0 N2 A:MDO152 4.5 28.6 1.0 CE1 A:PHE356 4.5 24.6 1.0 CE2 B:TYR308 4.6 32.0 1.0 CA A:GLY70 4.7 39.5 1.0 CD A:GLN442 4.8 33.9 1.0 CZ A:TYR63 4.8 35.1 1.0 NH2 B:ARG311 4.8 25.7 1.0 OD1 A:ASN205 4.8 37.8 1.0 CD1 B:TYR308 4.9 32.5 1.0 CG A:GLN442 4.9 32.8 1.0 CD2 A:PHE356 5.0 22.7 1.0 CE2 A:TYR63 5.0 35.4 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F992 b:32.6 occ:1.00 F1 B:247992 0.0 32.6 1.0 CAH B:247992 1.1 32.7 1.0 F2 B:247992 1.8 32.6 1.0 CAI B:247992 2.1 33.3 1.0 CAG B:247992 2.1 32.5 1.0 CAA B:247992 2.5 33.2 1.0 OH B:TYR63 2.6 25.4 1.0 OAL B:247992 2.6 30.2 1.0 CAB B:247992 2.6 32.7 1.0 OAM B:247992 3.2 31.8 1.0 CZ B:TYR63 3.3 25.5 1.0 NAJ B:247992 3.4 33.1 1.0 CE2 B:TYR63 3.6 22.6 1.0 CAC B:247992 3.7 33.3 1.0 CA B:GLY70 3.7 27.4 1.0 CB2 B:MDO152 3.8 30.5 1.0 CAD B:247992 3.8 31.9 1.0 OH A:TYR308 3.8 36.8 1.0 N B:GLY70 3.8 28.1 1.0 CE1 B:TYR63 4.2 24.8 1.0 ND2 B:ASN441 4.4 24.6 1.0 O B:HOH1158 4.5 35.9 1.0 CAF B:247992 4.6 31.9 1.0 CAE B:247992 4.7 31.5 1.0 CE1 A:TYR308 4.7 32.2 1.0 NH2 A:ARG311 4.7 25.2 1.0 CZ A:TYR308 4.7 34.6 1.0 CD2 B:TYR63 4.8 25.8 1.0 C B:GLY70 4.9 28.0 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Sgtam Bound to Mechanism Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F992 b:32.6 occ:1.00 F2 B:247992 0.0 32.6 1.0 CAH B:247992 1.1 32.7 1.0 F1 B:247992 1.8 32.6 1.0 CAI B:247992 2.1 33.3 1.0 CAG B:247992 2.1 32.5 1.0 CB2 B:MDO152 2.4 30.5 1.0 OH A:TYR308 2.4 36.8 1.0 NAJ B:247992 2.5 33.1 1.0 OAL B:247992 2.8 30.2 1.0 CAB B:247992 2.9 32.7 1.0 CAA B:247992 2.9 33.2 1.0 OAM B:247992 3.0 31.8 1.0 CZ A:TYR308 3.4 34.6 1.0 CE1 A:TYR308 3.7 32.2 1.0 CA2 B:MDO152 3.7 29.8 1.0 CZ B:PHE356 3.8 18.8 1.0 CE2 B:PHE356 4.0 17.5 1.0 CE1 B:PHE356 4.2 19.1 1.0 OH B:TYR63 4.2 25.4 1.0 OD1 B:ASN205 4.2 36.8 1.0 CAD B:247992 4.3 31.9 1.0 N2 B:MDO152 4.3 28.6 1.0 CAC B:247992 4.3 33.3 1.0 NH2 A:ARG311 4.5 25.2 1.0 CD2 B:PHE356 4.6 18.0 1.0 CE2 A:TYR308 4.7 33.2 1.0 CD1 B:PHE356 4.7 17.7 1.0 OE1 B:GLN442 4.8 36.7 1.0 CZ B:TYR63 4.9 25.5 1.0 C2 B:MDO152 4.9 28.8 1.0 ND2 B:ASN441 4.9 24.6 1.0 CE2 B:TYR63 4.9 22.6 1.0 CG B:PHE356 4.9 19.5 1.0

T.J.Montavon, C.V.Christianson, G.M.Festin, B.Shen, S.D.Bruner. Design and Characterization of Mechanism-Based Inhibitors For the Tyrosine Aminomutase Sgtam Bioorg.Med.Chem.Lett. V. 18 3099 2008.
ISSN: ISSN 0960-894X
PubMed: 18078753
DOI: 10.1016/J.BMCL.2007.11.046