Fluorine in PDB 1tuy: Acetate Kinase Complexed with Adp, ALF3 and Acetate

All present enzymatic activity of Acetate Kinase Complexed with Adp, ALF3 and Acetate:
2.7.2.1;

The structure of Acetate Kinase Complexed with Adp, ALF3 and Acetate, PDB code: 1tuy was solved by A.Gorrell, S.H.Lawrence, J.G.Ferry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.43 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	180.043, 67.196, 82.142, 90.00, 103.13, 90.00
R / Rfree (%)	20.1 / 26.3

The structure of Acetate Kinase Complexed with Adp, ALF3 and Acetate also contains other interesting chemical elements:

Aluminium

(Al)

1 atom

The binding sites of Fluorine atom in the Acetate Kinase Complexed with Adp, ALF3 and Acetate (pdb code 1tuy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Acetate Kinase Complexed with Adp, ALF3 and Acetate, PDB code: 1tuy:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Acetate Kinase Complexed with Adp, ALF3 and Acetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Acetate Kinase Complexed with Adp, ALF3 and Acetate within 5.0Å range: probe atom residue distance (Å) B Occ B:F448 b:42.6 occ:1.00 F1 B:AF3448 0.0 42.6 1.0 AL B:AF3448 1.9 44.8 1.0 O B:ACY425 3.1 30.5 1.0 F2 B:AF3448 3.2 43.0 1.0 F3 B:AF3448 3.2 40.0 1.0 CH3 B:ACY425 3.3 30.6 1.0 NE2 B:HIS180 3.7 7.8 1.0 C B:ACY425 3.7 30.6 1.0 CA B:GLY212 4.0 6.1 1.0 NH1 B:ARG241 4.0 11.5 1.0 CE1 B:HIS180 4.3 9.0 1.0 N B:GLY212 4.4 7.0 1.0 O B:GLY212 4.5 7.2 1.0 NH2 B:ARG241 4.5 11.8 1.0 C B:GLY212 4.6 6.7 1.0 O B:HOH450 4.7 0.7 1.0 CD2 B:HIS180 4.8 8.7 1.0 CZ B:ARG241 4.8 11.7 1.0 OXT B:ACY425 5.0 30.4 1.0

Fluorine binding site 2 out of 3 in the Acetate Kinase Complexed with Adp, ALF3 and Acetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Acetate Kinase Complexed with Adp, ALF3 and Acetate within 5.0Å range: probe atom residue distance (Å) B Occ B:F448 b:43.0 occ:1.00 F2 B:AF3448 0.0 43.0 1.0 AL B:AF3448 1.8 44.8 1.0 F1 B:AF3448 3.2 42.6 1.0 F3 B:AF3448 3.2 40.0 1.0 ND2 B:ASN211 4.3 3.6 1.0 CB B:ASN211 4.3 3.3 1.0 O B:ACY425 4.4 30.5 1.0 N B:GLY212 4.8 7.0 1.0 CG B:ASN211 4.9 2.7 1.0

Fluorine binding site 3 out of 3 in the Acetate Kinase Complexed with Adp, ALF3 and Acetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Acetate Kinase Complexed with Adp, ALF3 and Acetate within 5.0Å range: probe atom residue distance (Å) B Occ B:F448 b:40.0 occ:1.00 F3 B:AF3448 0.0 40.0 1.0 AL B:AF3448 1.9 44.8 1.0 O1B B:ADP400 3.1 65.3 1.0 F1 B:AF3448 3.2 42.6 1.0 F2 B:AF3448 3.2 43.0 1.0 O B:GLY212 3.8 7.2 1.0 NE2 B:HIS180 3.8 7.8 1.0 N B:GLY212 3.9 7.0 1.0 N B:ASN211 4.2 4.3 1.0 NE2 B:HIS208 4.2 9.2 1.0 PB B:ADP400 4.3 65.0 1.0 CA B:GLY212 4.4 6.1 1.0 O2B B:ADP400 4.5 63.8 1.0 C B:GLY212 4.6 6.7 1.0 CD2 B:HIS180 4.6 8.7 1.0 CB B:ASN211 4.8 3.3 1.0 CE1 B:HIS180 4.8 9.0 1.0 C B:ASN211 4.8 6.9 1.0 CD2 B:HIS208 4.8 8.6 1.0 CA B:ASN211 4.9 4.9 1.0 CA B:GLY210 4.9 3.5 1.0 C B:GLY210 5.0 3.8 1.0

A.Gorrell, S.H.Lawrence, J.G.Ferry. Structural and Kinetic Analyses of Arginine Residues in the Active Site of the Acetate Kinase From Methanosarcina Thermophila. J.Biol.Chem. V. 280 10731 2005.
ISSN: ISSN 0021-9258
PubMed: 15647264
DOI: 10.1074/JBC.M412118200