Fluorine in PDB 3h6o: Activator-Bound Structure of Human Pyruvate Kinase M2

All present enzymatic activity of Activator-Bound Structure of Human Pyruvate Kinase M2:
2.7.1.40;

The structure of Activator-Bound Structure of Human Pyruvate Kinase M2, PDB code: 3h6o was solved by B.Hong, S.Dimov, W.Tempel, D.Auld, C.Thomas, M.Boxer, J.-K.Jianq, A.Skoumbourdis, S.Min, N.Southall, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, A.Bochkarev, J.Inglese, H.Park, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.96 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	81.343, 155.690, 101.789, 90.00, 108.04, 90.00
R / Rfree (%)	24.7 / 28.7

The binding sites of Fluorine atom in the Activator-Bound Structure of Human Pyruvate Kinase M2 (pdb code 3h6o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Activator-Bound Structure of Human Pyruvate Kinase M2, PDB code: 3h6o:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Activator-Bound Structure of Human Pyruvate Kinase M2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Activator-Bound Structure of Human Pyruvate Kinase M2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F550 b:31.4 occ:0.50 FAD B:D8G550 0.0 31.4 0.5 CAO B:D8G550 1.3 31.7 0.5 CAG B:D8G550 2.4 30.1 0.5 CAP B:D8G550 2.4 31.2 0.5 CAK B:D8G550 2.9 31.2 0.5 OAC B:D8G550 3.2 31.5 0.5 CAA B:D8G550 3.2 34.5 0.5 O A:LEU353 3.4 38.5 1.0 CAJ B:D8G550 3.4 34.8 0.5 CAE B:D8G550 3.6 30.6 0.5 CAH B:D8G550 3.6 30.3 0.5 CAN B:D8G550 3.6 34.5 0.5 NAW B:D8G550 3.8 31.1 0.5 CAQ B:D8G550 3.8 31.4 0.5 CAF B:D8G550 4.1 30.3 0.5 CD1 A:LEU394 4.3 40.3 1.0 C A:LEU353 4.6 38.2 1.0 CAS B:D8G550 4.6 34.8 0.5 CG2 A:ILE389 4.7 42.6 1.0 O A:ASP354 4.8 40.3 1.0 CD2 A:LEU394 4.9 39.4 1.0 CB A:LEU394 4.9 39.4 1.0 NAL B:D8G550 4.9 31.2 0.5 CG A:LEU394 4.9 39.2 1.0 CD1 B:PHE26 5.0 40.2 1.0 CE1 B:PHE26 5.0 41.1 1.0

Fluorine binding site 2 out of 4 in the Activator-Bound Structure of Human Pyruvate Kinase M2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Activator-Bound Structure of Human Pyruvate Kinase M2 within 5.0Å range: probe atom residue distance (Å) B Occ B:F550 b:35.4 occ:0.50 FAD B:D8G550 0.0 35.4 0.5 CAO B:D8G550 1.4 34.9 0.5 CAP B:D8G550 2.4 34.7 0.5 CAG B:D8G550 2.4 34.5 0.5 CAK B:D8G550 2.9 34.6 0.5 CAA B:D8G550 3.0 31.2 0.5 OAC B:D8G550 3.1 34.6 0.5 CAJ B:D8G550 3.2 31.3 0.5 O B:LEU353 3.4 39.6 1.0 O B:HOH586 3.4 30.2 1.0 CAN B:D8G550 3.4 31.2 0.5 CAE B:D8G550 3.7 34.3 0.5 CAH B:D8G550 3.7 34.3 0.5 NAW B:D8G550 3.7 34.6 0.5 CAQ B:D8G550 3.7 34.6 0.5 CAF B:D8G550 4.1 33.9 0.5 CAS B:D8G550 4.4 31.1 0.5 CD1 B:LEU394 4.6 37.3 1.0 C B:LEU353 4.6 39.0 1.0 CE1 A:PHE26 4.6 37.7 1.0 CD1 A:PHE26 4.7 37.5 1.0 O B:ASP354 4.8 38.1 1.0 NAL B:D8G550 4.8 34.7 0.5 CB B:LEU394 5.0 38.7 1.0

Fluorine binding site 3 out of 4 in the Activator-Bound Structure of Human Pyruvate Kinase M2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Activator-Bound Structure of Human Pyruvate Kinase M2 within 5.0Å range: probe atom residue distance (Å) B Occ C:F550 b:34.1 occ:0.50 FAD C:D8G550 0.0 34.1 0.5 CAO C:D8G550 1.3 33.3 0.5 CAP C:D8G550 2.3 33.6 0.5 CAG C:D8G550 2.4 33.0 0.5 CAA C:D8G550 2.5 35.0 0.5 OAC C:D8G550 2.8 34.7 0.5 CAK C:D8G550 2.8 34.2 0.5 CAJ C:D8G550 2.9 35.2 0.5 CAN C:D8G550 3.0 35.0 0.5 O C:HOH564 3.5 37.6 1.0 CAQ C:D8G550 3.6 34.4 0.5 CAH C:D8G550 3.6 32.6 0.5 NAW C:D8G550 3.6 34.4 0.5 CAE C:D8G550 3.6 33.0 0.5 O C:LEU353 3.7 38.1 1.0 CAF C:D8G550 4.1 32.2 0.5 CAS C:D8G550 4.2 35.1 0.5 CD1 C:LEU394 4.6 39.9 1.0 CE1 D:PHE26 4.6 35.8 1.0 CD1 D:PHE26 4.7 35.8 1.0 SAM C:D8G550 4.7 35.1 0.5 CG2 C:ILE389 4.7 40.3 1.0 CB C:LEU394 4.8 38.8 1.0 NAL C:D8G550 4.8 34.4 0.5 C C:LEU353 4.9 38.1 1.0 CAU C:D8G550 4.9 34.0 0.5 CD2 C:LEU394 4.9 38.5 1.0 N C:TYR390 5.0 38.8 1.0

Fluorine binding site 4 out of 4 in the Activator-Bound Structure of Human Pyruvate Kinase M2


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Activator-Bound Structure of Human Pyruvate Kinase M2 within 5.0Å range: probe atom residue distance (Å) B Occ C:F550 b:34.9 occ:0.50 FAD C:D8G550 0.0 34.9 0.5 CAO C:D8G550 1.3 33.6 0.5 CAG C:D8G550 2.4 32.6 0.5 CAP C:D8G550 2.4 34.3 0.5 CAK C:D8G550 3.0 34.9 0.5 OAC C:D8G550 3.1 35.0 0.5 O D:LEU353 3.2 37.4 1.0 CAA C:D8G550 3.2 34.3 0.5 CAJ C:D8G550 3.4 34.4 0.5 CAE C:D8G550 3.6 33.5 0.5 CAH C:D8G550 3.7 33.8 0.5 CAN C:D8G550 3.7 34.6 0.5 CAQ C:D8G550 3.8 35.0 0.5 NAW C:D8G550 3.8 35.4 0.5 CAF C:D8G550 4.1 33.2 0.5 C D:LEU353 4.4 37.6 1.0 CE1 C:PHE26 4.5 40.1 1.0 O D:ASP354 4.5 37.4 1.0 CAS C:D8G550 4.6 34.4 0.5 CD1 D:LEU394 4.8 37.4 1.0 CD1 C:PHE26 4.8 40.0 1.0 C D:ASP354 4.8 37.5 1.0 CG2 D:ILE389 4.9 38.3 1.0 CD2 D:LEU394 5.0 38.4 1.0 NAL C:D8G550 5.0 35.3 0.5

B.Hong, S.Dimov, W.Tempel, D.Auld, C.Thomas, M.Boxer, J.-K.Jianq, A.Skoumbourdis, S.Min, N.Southall, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, A.Bochkarev, J.Inglese, H.Park. Activator-Bound Structures of Human Pyruvate Kinase M2 To Be Published.