Fluorine in PDB 3t12: Mgla in Complex with Mglb in Transition State

All present enzymatic activity of Mgla in Complex with Mglb in Transition State:
3.6.5.2;

The structure of Mgla in Complex with Mglb in Transition State, PDB code: 3t12 was solved by M.Miertzschke, I.R.Vetter, C.Koerner, A.Wittinghofer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.43 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	106.500, 174.200, 69.200, 90.00, 90.00, 90.00
R / Rfree (%)	19.5 / 24.9

The structure of Mgla in Complex with Mglb in Transition State also contains other interesting chemical elements:

Magnesium	(Mg)	3 atoms
Aluminium	(Al)	1 atom

The binding sites of Fluorine atom in the Mgla in Complex with Mglb in Transition State (pdb code 3t12). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Mgla in Complex with Mglb in Transition State, PDB code: 3t12:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Mgla in Complex with Mglb in Transition State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mgla in Complex with Mglb in Transition State within 5.0Å range: probe atom residue distance (Å) B Occ A:F200 b:29.1 occ:1.00 F1 A:ALF200 0.0 29.1 1.0 AL A:ALF200 1.8 24.0 1.0 F4 A:ALF200 2.5 29.0 1.0 O A:HOH203 2.5 28.6 1.0 F3 A:ALF200 2.5 25.8 1.0 O3B A:GDP197 2.7 23.6 1.0 NE A:ARG53 2.8 25.6 1.0 O A:HOH209 3.0 21.1 1.0 CB A:ARG53 3.1 28.8 1.0 CG A:ARG53 3.2 31.5 1.0 CA A:ARG53 3.3 30.6 1.0 F2 A:ALF200 3.5 22.2 1.0 CD A:ARG53 3.6 29.1 1.0 N A:THR54 3.6 28.2 1.0 CZ A:ARG53 3.7 23.0 1.0 NH2 A:ARG53 3.8 25.1 1.0 CD2 A:LEU22 3.8 27.5 1.0 O A:HOH239 3.8 68.8 1.0 O A:HOH222 3.8 21.5 1.0 PB A:GDP197 3.9 25.9 1.0 C A:ARG53 4.0 30.0 1.0 MG A:MG198 4.2 22.1 1.0 O2B A:GDP197 4.2 20.8 1.0 N A:LEU22 4.2 25.7 1.0 O3A A:GDP197 4.3 25.0 1.0 O2A A:GDP197 4.5 25.5 1.0 O A:HOH240 4.5 65.6 1.0 N A:ARG53 4.5 32.6 1.0 CG A:LEU22 4.6 29.5 1.0 CA A:LEU22 4.6 26.3 1.0 OE1 A:GLN82 4.6 30.2 1.0 O A:HOH272 4.8 40.4 1.0 NE2 A:GLN82 4.8 20.0 1.0 CA A:THR54 4.8 25.9 1.0 O A:THR54 4.9 24.0 1.0 CD A:GLN82 5.0 26.3 1.0 NH1 A:ARG53 5.0 25.6 1.0

Fluorine binding site 2 out of 4 in the Mgla in Complex with Mglb in Transition State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mgla in Complex with Mglb in Transition State within 5.0Å range: probe atom residue distance (Å) B Occ A:F200 b:22.2 occ:1.00 F2 A:ALF200 0.0 22.2 1.0 AL A:ALF200 1.8 24.0 1.0 O A:HOH239 1.9 68.8 1.0 F3 A:ALF200 2.4 25.8 1.0 O3B A:GDP197 2.5 23.6 1.0 O A:HOH240 2.5 65.6 1.0 F4 A:ALF200 2.6 29.0 1.0 O A:HOH209 2.6 21.1 1.0 N A:GLY81 2.8 24.2 1.0 NZ A:LYS25 3.0 23.3 1.0 O A:HOH256 3.3 19.4 1.0 PB A:GDP197 3.5 25.9 1.0 CE A:LYS25 3.5 23.8 1.0 F1 A:ALF200 3.5 29.1 1.0 O A:VAL79 3.6 23.5 1.0 MG A:MG198 3.6 22.1 1.0 C A:PRO80 3.6 24.5 1.0 CA A:PRO80 3.6 23.9 1.0 CA A:GLY81 3.7 26.0 1.0 O2B A:GDP197 3.7 20.8 1.0 O1B A:GDP197 3.9 22.0 1.0 NE2 A:GLN82 4.3 20.0 1.0 N A:LEU22 4.4 25.7 1.0 CB A:THR54 4.4 26.5 1.0 C A:VAL79 4.5 23.8 1.0 CA A:GLY21 4.6 25.7 1.0 N A:PRO80 4.6 23.6 1.0 OG1 A:THR54 4.6 27.1 1.0 CB A:PRO80 4.7 24.9 1.0 O A:THR54 4.7 24.0 1.0 O A:PRO80 4.8 26.6 1.0 N A:THR54 4.8 28.2 1.0 O A:HOH222 4.8 21.5 1.0 C A:GLY81 4.9 27.5 1.0 O A:PRO20 4.9 27.8 1.0 O3A A:GDP197 5.0 25.0 1.0

Fluorine binding site 3 out of 4 in the Mgla in Complex with Mglb in Transition State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Mgla in Complex with Mglb in Transition State within 5.0Å range: probe atom residue distance (Å) B Occ A:F200 b:25.8 occ:1.00 F3 A:ALF200 0.0 25.8 1.0 AL A:ALF200 1.7 24.0 1.0 MG A:MG198 2.0 22.1 1.0 F2 A:ALF200 2.4 22.2 1.0 F1 A:ALF200 2.5 29.1 1.0 O A:HOH240 2.6 65.6 1.0 O A:HOH222 2.6 21.5 1.0 O3B A:GDP197 2.6 23.6 1.0 O A:HOH209 2.8 21.1 1.0 OG1 A:THR54 2.8 27.1 1.0 N A:THR54 2.8 28.2 1.0 O2B A:GDP197 2.9 20.8 1.0 CB A:THR54 2.9 26.5 1.0 O A:HOH256 3.1 19.4 1.0 PB A:GDP197 3.3 25.9 1.0 CA A:THR54 3.4 25.9 1.0 F4 A:ALF200 3.5 29.0 1.0 C A:ARG53 3.9 30.0 1.0 O A:HOH239 3.9 68.8 1.0 O A:HOH203 3.9 28.6 1.0 CA A:ARG53 4.0 30.6 1.0 O A:THR54 4.1 24.0 1.0 OG1 A:THR26 4.1 23.4 1.0 C A:THR54 4.3 26.3 1.0 CG2 A:THR54 4.3 23.1 1.0 O1B A:GDP197 4.4 22.0 1.0 O3A A:GDP197 4.4 25.0 1.0 O2A A:GDP197 4.5 25.5 1.0 CB A:ARG53 4.6 28.8 1.0 O A:VAL79 4.8 23.5 1.0 CA A:PRO80 4.8 23.9 1.0 NZ A:LYS25 4.9 23.3 1.0 N A:GLY81 5.0 24.2 1.0 CB A:THR26 5.0 25.3 1.0 O A:GLU52 5.0 35.8 1.0 O A:ARG53 5.0 31.1 1.0

Fluorine binding site 4 out of 4 in the Mgla in Complex with Mglb in Transition State


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Mgla in Complex with Mglb in Transition State within 5.0Å range: probe atom residue distance (Å) B Occ A:F200 b:29.0 occ:1.00 F4 A:ALF200 0.0 29.0 1.0 O A:HOH239 1.7 68.8 1.0 AL A:ALF200 1.8 24.0 1.0 F1 A:ALF200 2.5 29.1 1.0 F2 A:ALF200 2.6 22.2 1.0 O3B A:GDP197 2.6 23.6 1.0 NH2 A:ARG53 2.6 25.1 1.0 O A:HOH209 2.7 21.1 1.0 N A:LEU22 2.8 25.7 1.0 CA A:GLY21 3.1 25.7 1.0 C A:GLY21 3.4 26.9 1.0 NE A:ARG53 3.4 25.6 1.0 CZ A:ARG53 3.5 23.0 1.0 F3 A:ALF200 3.5 25.8 1.0 NE2 A:GLN82 3.6 20.0 1.0 N A:GLY81 3.9 24.2 1.0 CA A:LEU22 3.9 26.3 1.0 CD A:GLN82 4.0 26.3 1.0 PB A:GDP197 4.1 25.9 1.0 CA A:GLY81 4.2 26.0 1.0 CG A:LEU22 4.3 29.5 1.0 N A:GLY21 4.3 26.8 1.0 NZ A:LYS25 4.4 23.3 1.0 OE1 A:GLN82 4.4 30.2 1.0 CD2 A:LEU22 4.4 27.5 1.0 N A:GLN82 4.4 26.6 1.0 O A:HOH240 4.5 65.6 1.0 C A:GLY81 4.6 27.5 1.0 O A:GLY21 4.6 25.4 1.0 CB A:LEU22 4.7 27.2 1.0 O A:HOH203 4.7 28.6 1.0 O1B A:GDP197 4.7 22.0 1.0 NH1 A:ARG53 4.8 25.6 1.0 O A:PRO20 4.8 27.8 1.0 CD A:ARG53 4.8 29.1 1.0 CG A:GLN82 4.8 27.2 1.0 O A:HOH232 4.9 22.5 1.0 O2B A:GDP197 4.9 20.8 1.0 O3A A:GDP197 4.9 25.0 1.0 C A:PRO20 5.0 27.6 1.0

M.Miertzschke, C.Koerner, I.R.Vetter, D.Keilberg, E.Hot, S.Leonardy, L.Sogaard-Andersen, A.Wittinghofer. Structural Analysis of the Ras-Like G Protein Mgla and Its Cognate Gap Mglb and Implications For Bacterial Polarity. Embo J. V. 30 4185 2011.
ISSN: ISSN 0261-4189
PubMed: 21847100
DOI: 10.1038/EMBOJ.2011.291