Fluorine in PDB 3qpw: PFKFB3 in Complex with Aluminum Tetrafluoride

All present enzymatic activity of PFKFB3 in Complex with Aluminum Tetrafluoride:
2.7.1.105; 3.1.3.46;

The structure of PFKFB3 in Complex with Aluminum Tetrafluoride, PDB code: 3qpw was solved by M.C.Cavalier, S.G.Kim, D.Neau, Y.H.Lee, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.25
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	102.709, 102.709, 257.044, 90.00, 90.00, 120.00
R / Rfree (%)	20 / 24.2

The structure of PFKFB3 in Complex with Aluminum Tetrafluoride also contains other interesting chemical elements:

Aluminium	(Al)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the PFKFB3 in Complex with Aluminum Tetrafluoride (pdb code 3qpw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the PFKFB3 in Complex with Aluminum Tetrafluoride, PDB code: 3qpw:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the PFKFB3 in Complex with Aluminum Tetrafluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PFKFB3 in Complex with Aluminum Tetrafluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F762 b:42.3 occ:1.00 F1 A:ALF762 0.0 42.3 1.0 AL A:ALF762 1.8 39.2 1.0 F4 A:ALF762 2.5 38.8 1.0 O A:HOH608 2.5 30.5 1.0 F3 A:ALF762 2.5 40.5 1.0 NE2 A:HIS253 2.8 31.8 1.0 O A:HOH666 2.8 42.4 1.0 CE1 A:HIS253 3.3 29.9 1.0 ND2 A:ASN256 3.5 39.2 1.0 F2 A:ALF762 3.6 37.0 1.0 ND2 A:ASN259 3.9 29.8 1.0 CD2 A:HIS253 4.0 29.9 1.0 O A:HOH643 4.3 39.0 1.0 CG A:ASN256 4.5 40.5 1.0 ND1 A:HIS253 4.5 31.9 1.0 OD1 A:ASN256 4.6 38.9 1.0 ND1 A:HIS387 4.6 26.9 1.0 OD1 A:ASN259 4.6 36.0 1.0 CG A:ASN259 4.7 37.7 1.0 OE2 A:GLU322 4.8 37.9 1.0 CG A:HIS253 4.8 29.5 1.0 O A:HOH547 4.8 35.6 1.0 CG A:GLU322 4.9 28.2 1.0

Fluorine binding site 2 out of 4 in the PFKFB3 in Complex with Aluminum Tetrafluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of PFKFB3 in Complex with Aluminum Tetrafluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F762 b:37.0 occ:1.00 F2 A:ALF762 0.0 37.0 1.0 AL A:ALF762 1.8 39.2 1.0 F4 A:ALF762 2.5 38.8 1.0 F3 A:ALF762 2.6 40.5 1.0 NE2 A:HIS253 2.7 31.8 1.0 NE A:ARG252 2.7 30.5 1.0 N A:GLN388 2.7 28.8 1.0 O A:HOH608 2.8 30.5 1.0 NH1 A:ARG252 3.2 27.7 1.0 CD2 A:HIS253 3.3 29.9 1.0 CZ A:ARG252 3.4 30.9 1.0 CA A:HIS387 3.5 28.6 1.0 CB A:GLN388 3.5 29.6 1.0 C A:HIS387 3.5 29.4 1.0 F1 A:ALF762 3.6 42.3 1.0 CA A:GLN388 3.6 30.7 1.0 CE1 A:HIS253 3.7 29.9 1.0 CG A:ARG252 3.7 31.3 1.0 CD A:ARG252 3.7 28.0 1.0 CB A:ARG252 3.9 30.6 1.0 CB A:HIS387 4.2 28.7 1.0 OE2 A:GLU322 4.3 37.9 1.0 CG A:HIS253 4.5 29.5 1.0 ND1 A:HIS253 4.6 31.9 1.0 N A:HIS387 4.7 29.3 1.0 ND1 A:HIS387 4.7 26.9 1.0 O A:CYS386 4.7 30.1 1.0 NH2 A:ARG252 4.7 31.4 1.0 O A:HIS387 4.7 28.3 1.0 CG A:HIS387 4.9 29.2 1.0 CG A:GLN388 4.9 31.0 1.0 CA A:ARG252 5.0 31.6 1.0 CD2 A:LEU413 5.0 36.7 1.0 CD A:GLU322 5.0 31.9 1.0

Fluorine binding site 3 out of 4 in the PFKFB3 in Complex with Aluminum Tetrafluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of PFKFB3 in Complex with Aluminum Tetrafluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F762 b:40.5 occ:1.00 F3 A:ALF762 0.0 40.5 1.0 AL A:ALF762 1.8 39.2 1.0 F1 A:ALF762 2.5 42.3 1.0 F2 A:ALF762 2.6 37.0 1.0 ND1 A:HIS387 2.6 26.9 1.0 O A:HOH608 2.6 30.5 1.0 NE2 A:HIS253 2.8 31.8 1.0 O A:HOH666 3.0 42.4 1.0 CB A:HIS387 3.1 28.7 1.0 CD2 A:HIS253 3.1 29.9 1.0 CG A:HIS387 3.2 29.2 1.0 CA A:HIS387 3.4 28.6 1.0 F4 A:ALF762 3.6 38.8 1.0 OE2 A:GLU322 3.6 37.9 1.0 N A:GLN388 3.8 28.8 1.0 CG A:GLU322 3.8 28.2 1.0 CD A:GLU322 3.8 31.9 1.0 CE1 A:HIS387 3.8 25.3 1.0 CE1 A:HIS253 4.0 29.9 1.0 CB A:GLU322 4.0 26.1 1.0 C A:HIS387 4.1 29.4 1.0 CG A:HIS253 4.4 29.5 1.0 CD2 A:HIS387 4.5 24.9 1.0 N A:HIS387 4.6 29.3 1.0 OE1 A:GLU322 4.6 30.5 1.0 O A:CYS386 4.7 30.1 1.0 O A:HOH643 4.7 39.0 1.0 NE2 A:HIS387 4.8 27.6 1.0 ND1 A:HIS253 4.8 31.9 1.0

Fluorine binding site 4 out of 4 in the PFKFB3 in Complex with Aluminum Tetrafluoride


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of PFKFB3 in Complex with Aluminum Tetrafluoride within 5.0Å range: probe atom residue distance (Å) B Occ A:F762 b:38.8 occ:1.00 F4 A:ALF762 0.0 38.8 1.0 AL A:ALF762 1.8 39.2 1.0 F1 A:ALF762 2.5 42.3 1.0 F2 A:ALF762 2.5 37.0 1.0 O A:HOH608 2.6 30.5 1.0 NE2 A:HIS253 2.7 31.8 1.0 NH1 A:ARG252 2.8 27.7 1.0 CE1 A:HIS253 2.9 29.9 1.0 ND2 A:ASN259 3.0 29.8 1.0 F3 A:ALF762 3.6 40.5 1.0 OD1 A:ASN259 3.6 36.0 1.0 CG A:ASN259 3.7 37.7 1.0 CZ A:ARG252 3.7 30.9 1.0 NE A:ARG252 3.9 30.5 1.0 CD2 A:HIS253 4.0 29.9 1.0 ND1 A:HIS253 4.2 31.9 1.0 CD2 A:LEU413 4.3 36.7 1.0 ND2 A:ASN256 4.7 39.2 1.0 CG A:HIS253 4.8 29.5 1.0 CB A:GLN388 4.9 29.6 1.0 NH2 A:ARG252 5.0 31.4 1.0

M.C.Cavalier, S.G.Kim, D.Neau, Y.H.Lee. Molecular Basis of the Fructose-2,6-Bisphosphatase Reaction of PFKFB3: Transition State and the C-Terminal Function. Proteins V. 80 1143 2012.
ISSN: ISSN 0887-3585
PubMed: 22275052
DOI: 10.1002/PROT.24015