Fluorine in PDB 2haw: Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp

All present enzymatic activity of Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp:
3.6.1.1;

The structure of Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp, PDB code: 2haw was solved by I.P.Fabrichniy, L.Lehtio, E.Oksanen, A.Goldman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.84 / 1.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.011, 115.867, 147.874, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 18.6

The structure of Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp also contains other interesting chemical elements:

Magnesium	(Mg)	8 atoms
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp (pdb code 2haw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp, PDB code: 2haw:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp within 5.0Å range: probe atom residue distance (Å) B Occ A:F3001 b:35.4 occ:1.00 MG A:MG1001 2.0 32.8 1.0 MG A:MG1002 2.0 33.7 1.0 MG A:MG1004 2.4 42.5 0.8 O1 A:2PN2001 2.7 29.7 0.8 OD1 A:ASP75 2.8 38.5 1.0 O2 A:2PN2001 2.8 32.7 0.8 OD2 A:ASP75 2.9 36.4 1.0 CB A:ASP15 2.9 37.6 1.0 OD1 A:ASP13 2.9 39.2 1.0 OD1 A:ASP149 3.1 42.3 1.0 P1 A:2PN2001 3.1 34.3 0.8 OD2 A:ASP149 3.1 42.2 1.0 OD2 A:ASP13 3.1 37.7 1.0 OD2 A:ASP15 3.2 40.5 1.0 CG A:ASP75 3.2 38.8 1.0 O3 A:2PN2001 3.2 32.5 0.8 CG A:ASP13 3.3 42.4 1.0 CG A:ASP149 3.5 45.2 1.0 CG A:ASP15 3.6 42.4 1.0 O A:HOH6007 3.7 37.4 1.0 CA A:ASP15 4.1 41.2 1.0 NE2 A:HIS9 4.3 35.4 1.0 N A:THR16 4.3 40.1 1.0 NE2 A:HIS97 4.3 36.5 1.0 N A:ASP15 4.4 37.1 1.0 O4 A:SO44003 4.5 28.6 0.1 C A:ASP15 4.5 39.6 1.0 CB A:ASP75 4.6 34.6 1.0 CB A:ASP13 4.7 39.3 1.0 O A:HOH6044 4.8 41.1 1.0 O A:HOH6031 4.8 38.1 1.0 OD1 A:ASP15 4.8 39.0 1.0 O A:HOH6042 4.8 41.7 1.0 N1 A:2PN2001 4.9 30.5 0.8 MG A:MG1003 5.0 35.7 0.8 CE1 A:HIS97 5.0 41.1 1.0 CB A:ASP149 5.0 39.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Family II Inorganic Pyrophosphatase in Complex with Pnp within 5.0Å range: probe atom residue distance (Å) B Occ B:F3002 b:27.8 occ:1.00 MG B:MG1006 1.9 27.1 1.0 MG B:MG1005 2.0 27.4 1.0 MG B:MG1008 2.3 33.6 0.8 O1 B:2PN2002 2.8 23.7 0.8 O2 B:2PN2002 2.9 26.9 0.8 OD1 B:ASP75 2.9 37.6 1.0 OD1 B:ASP13 2.9 36.0 1.0 OD2 B:ASP75 2.9 36.3 1.0 OD1 B:ASP149 2.9 42.8 1.0 P1 B:2PN2002 2.9 31.5 0.8 CB B:ASP15 3.0 36.5 1.0 OD2 B:ASP149 3.0 41.2 1.0 O3 B:2PN2002 3.1 28.8 0.8 OD1 B:ASP15 3.2 38.4 1.0 OD2 B:ASP13 3.2 37.5 1.0 CG B:ASP75 3.2 39.3 1.0 CG B:ASP13 3.4 39.7 1.0 CG B:ASP149 3.4 40.4 1.0 CG B:ASP15 3.6 40.5 1.0 O B:HOH5015 3.7 30.8 1.0 CA B:ASP15 4.2 35.9 1.0 NE2 B:HIS97 4.3 38.4 1.0 NE2 B:HIS9 4.3 36.6 1.0 N B:THR16 4.4 36.8 1.0 N B:ASP15 4.5 36.1 1.0 N1 B:2PN2002 4.6 28.5 0.8 O B:HOH5061 4.6 37.7 1.0 O B:HOH5093 4.6 37.0 1.0 CB B:ASP75 4.6 37.0 1.0 C B:ASP15 4.6 38.6 1.0 CB B:ASP13 4.7 38.6 1.0 O2 B:SO44004 4.8 32.8 0.1 OD2 B:ASP15 4.8 38.8 1.0 O B:HOH5135 4.8 32.3 1.0 CB B:ASP149 4.9 37.7 1.0 MG B:MG1007 4.9 32.2 0.8 CE1 B:HIS97 5.0 38.0 1.0

I.P.Fabrichniy, L.Lehtio, M.Tammenkoski, A.B.Zyryanov, E.Oksanen, A.A.Baykov, R.Lahti, A.Goldman. A Trimetal Site and Substrate Distortion in A Family II Inorganic Pyrophosphatase J.Biol.Chem. V. 282 1422 2007.
ISSN: ISSN 0021-9258
PubMed: 17095506
DOI: 10.1074/JBC.M513161200