Fluorine in PDB 2rjs: Sgtam Bound to Substrate Mimic

All present enzymatic activity of Sgtam Bound to Substrate Mimic:
5.4.3.6;

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

Resolution Low / High (Å)	25.00 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.494, 146.286, 75.009, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.5

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

Fluorine binding site 1 out of 4 in the Sgtam Bound to Substrate Mimic


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Sgtam Bound to Substrate Mimic within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:0.0 occ:1.00 F1 A:2961001 0.0 0.0 1.0 C11 A:2961001 1.3 25.2 1.0 F2 A:2961001 2.2 0.0 1.0 OH A:TYR63 2.2 40.6 1.0 C9 A:2961001 2.4 24.7 1.0 C12 A:2961001 2.4 24.5 1.0 C5 A:2961001 2.6 23.9 1.0 C8 A:2961001 2.7 24.8 1.0 O14 A:2961001 2.9 22.0 1.0 CZ A:TYR63 3.1 38.4 1.0 O13 A:2961001 3.3 25.0 1.0 N A:GLY70 3.3 44.7 1.0 CA A:GLY70 3.4 44.8 1.0 N10 A:2961001 3.6 27.5 1.0 CE2 A:TYR63 3.7 37.4 1.0 C4 A:2961001 3.8 22.6 1.0 C7 A:2961001 3.9 25.6 1.0 O A:HOH1074 4.0 34.8 1.0 CE1 A:TYR63 4.1 37.6 1.0 ND2 A:ASN441 4.1 41.6 1.0 CB2 A:MDO152 4.1 37.3 1.0 OH B:TYR308 4.1 34.8 1.0 C A:TYR69 4.6 45.4 1.0 C A:GLY70 4.6 45.1 1.0 C3 A:2961001 4.7 23.2 1.0 C6 A:2961001 4.7 24.7 1.0 O A:GLY70 4.8 44.1 1.0 CE1 B:TYR308 4.9 33.8 1.0 CD2 A:TYR63 5.0 38.5 1.0

Fluorine binding site 2 out of 4 in the Sgtam Bound to Substrate Mimic


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Sgtam Bound to Substrate Mimic within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:0.0 occ:1.00 F2 A:2961001 0.0 0.0 1.0 C11 A:2961001 1.3 25.2 1.0 OH B:TYR308 2.2 34.8 1.0 F1 A:2961001 2.2 0.0 1.0 C9 A:2961001 2.4 24.7 1.0 C12 A:2961001 2.4 24.5 1.0 CB2 A:MDO152 2.4 37.3 1.0 N10 A:2961001 2.7 27.5 1.0 O14 A:2961001 2.7 22.0 1.0 C5 A:2961001 2.9 23.9 1.0 C8 A:2961001 3.0 24.8 1.0 CZ B:TYR308 3.2 35.0 1.0 O13 A:2961001 3.4 25.0 1.0 CE1 B:TYR308 3.5 33.8 1.0 CA2 A:MDO152 3.7 40.2 1.0 OE1 A:GLN442 4.0 46.2 1.0 CZ A:PHE356 4.1 31.7 1.0 C4 A:2961001 4.2 22.6 1.0 CE2 A:PHE356 4.3 28.1 1.0 N2 A:MDO152 4.3 38.1 1.0 OH A:TYR63 4.3 40.6 1.0 ND2 A:ASN441 4.4 41.6 1.0 C7 A:2961001 4.4 25.6 1.0 CE2 B:TYR308 4.5 33.8 1.0 CE1 A:PHE356 4.5 32.4 1.0 CD A:GLN442 4.6 42.7 1.0 CG A:GLN442 4.8 41.4 1.0 CD2 A:PHE356 4.8 27.2 1.0 CD1 B:TYR308 4.8 33.7 1.0 OD1 A:ASN205 4.9 44.4 1.0 C2 A:MDO152 4.9 39.6 1.0 CA A:GLY70 5.0 44.8 1.0

Fluorine binding site 3 out of 4 in the Sgtam Bound to Substrate Mimic


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Sgtam Bound to Substrate Mimic within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:0.0 occ:1.00 F1 B:2961001 0.0 0.0 1.0 C11 B:2961001 1.3 20.2 1.0 F2 B:2961001 2.2 0.0 1.0 OH B:TYR63 2.2 33.6 1.0 C9 B:2961001 2.4 23.4 1.0 C12 B:2961001 2.4 18.6 1.0 C5 B:2961001 2.7 27.2 1.0 C8 B:2961001 2.7 25.9 1.0 O14 B:2961001 2.9 12.8 1.0 CZ B:TYR63 3.1 36.5 1.0 O13 B:2961001 3.3 18.4 1.0 N B:GLY70 3.5 30.8 1.0 CA B:GLY70 3.6 32.0 1.0 N10 B:2961001 3.6 22.7 1.0 CE2 B:TYR63 3.8 34.5 1.0 C4 B:2961001 3.8 27.6 1.0 C7 B:2961001 3.8 27.8 1.0 OH A:TYR308 3.9 31.9 1.0 CB2 B:MDO152 3.9 37.1 1.0 CE1 B:TYR63 4.0 35.8 1.0 O B:HOH1192 4.3 20.0 1.0 ND2 B:ASN441 4.4 30.9 1.0 NH2 A:ARG311 4.7 31.2 1.0 C3 B:2961001 4.7 26.9 1.0 C6 B:2961001 4.7 28.5 1.0 C B:TYR69 4.7 31.2 1.0 CE1 A:TYR308 4.8 29.8 1.0 CZ A:TYR308 4.8 32.0 1.0 C B:GLY70 4.9 32.7 1.0 CD2 B:TYR63 5.0 34.6 1.0

Fluorine binding site 4 out of 4 in the Sgtam Bound to Substrate Mimic


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Sgtam Bound to Substrate Mimic within 5.0Å range: probe atom residue distance (Å) B Occ B:F1001 b:0.0 occ:1.00 F2 B:2961001 0.0 0.0 1.0 C11 B:2961001 1.3 20.2 1.0 CB2 B:MDO152 2.0 37.1 1.0 OH A:TYR308 2.2 31.9 1.0 F1 B:2961001 2.2 0.0 1.0 C9 B:2961001 2.4 23.4 1.0 C12 B:2961001 2.4 18.6 1.0 N10 B:2961001 2.7 22.7 1.0 O14 B:2961001 2.7 12.8 1.0 C5 B:2961001 2.9 27.2 1.0 C8 B:2961001 3.0 25.9 1.0 CZ A:TYR308 3.2 32.0 1.0 O13 B:2961001 3.4 18.4 1.0 CA2 B:MDO152 3.4 38.9 1.0 CE1 A:TYR308 3.6 29.8 1.0 CZ B:PHE356 3.8 21.7 1.0 N2 B:MDO152 4.0 36.2 1.0 CE2 B:PHE356 4.0 22.9 1.0 NE2 B:GLN442 4.1 38.6 1.0 C4 B:2961001 4.2 27.6 1.0 CE1 B:PHE356 4.2 23.8 1.0 OD1 B:ASN205 4.2 41.3 1.0 OH B:TYR63 4.3 33.6 1.0 C7 B:2961001 4.4 27.8 1.0 CE2 A:TYR308 4.4 33.4 1.0 NH2 A:ARG311 4.5 31.2 1.0 CD2 B:PHE356 4.6 23.5 1.0 C2 B:MDO152 4.6 36.9 1.0 CD1 B:PHE356 4.7 21.0 1.0 CD B:GLN442 4.8 35.8 1.0 CG B:PHE356 4.9 25.0 1.0 ND2 B:ASN441 5.0 30.9 1.0 CG B:GLN442 5.0 33.3 1.0 CD1 A:TYR308 5.0 31.8 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