Zinc in PDB 2xrg: Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor

All present enzymatic activity of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor:
3.1.4.39;

The structure of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor, PDB code: 2xrg was solved by J.Hausmann, H.M.H.G.Albers, A.Perrakis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.39 / 3.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.995, 90.204, 152.672, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 25.47

The structure of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor also contains other interesting chemical elements:

Fluorine	(F)	1 atom
Iodine	(I)	5 atoms
Calcium	(Ca)	1 atom

The binding sites of Zinc atom in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor (pdb code 2xrg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor, PDB code: 2xrg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1863 b:43.2 occ:1.00 OD1 A:ASP311 2.2 50.9 1.0 NE2 A:HIS474 2.2 43.2 1.0 O28 A:SWH1862 2.3 74.6 1.0 NE2 A:HIS315 2.3 41.8 1.0 CG A:ASP311 3.0 50.6 1.0 CD2 A:HIS315 3.1 43.0 1.0 OD2 A:ASP311 3.1 55.5 1.0 CE1 A:HIS474 3.1 42.2 1.0 CD2 A:HIS474 3.3 43.3 1.0 B27 A:SWH1862 3.3 45.3 1.0 O A:HOH2011 3.4 3.0 1.0 CE1 A:HIS315 3.4 41.6 1.0 O29 A:SWH1862 3.5 44.4 1.0 C26 A:SWH1862 4.2 0.2 1.0 CG A:HIS315 4.3 42.1 1.0 ND1 A:HIS474 4.3 42.1 1.0 CG A:HIS474 4.4 40.4 1.0 CE1 A:HIS359 4.4 45.7 1.0 ND1 A:HIS315 4.5 43.4 1.0 CB A:ASP311 4.5 43.7 1.0 C25 A:SWH1862 4.6 41.5 1.0 NE2 A:HIS359 4.6 45.7 1.0 OG1 A:THR209 4.7 39.4 1.0 ZN A:ZN1864 4.8 70.0 1.0 OD1 A:ASP171 5.0 48.7 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Autotaxin (ENPP2) in Complex with the HA155 Boronic Acid Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1864 b:70.0 occ:1.00 OD1 A:ASP171 2.0 48.7 1.0 OG1 A:THR209 2.0 39.4 1.0 NE2 A:HIS359 2.1 45.7 1.0 OD2 A:ASP358 2.3 52.0 1.0 CG A:ASP171 2.8 48.7 1.0 O28 A:SWH1862 2.9 74.6 1.0 CB A:THR209 2.9 41.5 1.0 CD2 A:HIS359 3.0 45.2 1.0 B27 A:SWH1862 3.0 45.3 1.0 CE1 A:HIS359 3.1 45.7 1.0 OD2 A:ASP171 3.1 53.2 1.0 CG2 A:THR209 3.3 40.3 1.0 CG A:ASP358 3.3 47.1 1.0 CA A:THR209 3.4 33.7 1.0 OD1 A:ASP358 3.6 47.7 1.0 N A:THR209 3.7 33.7 1.0 C26 A:SWH1862 4.0 0.2 1.0 O29 A:SWH1862 4.0 44.4 1.0 CG A:HIS359 4.1 43.4 1.0 C25 A:SWH1862 4.1 41.5 1.0 ND1 A:HIS359 4.1 45.9 1.0 CB A:ASP171 4.2 41.5 1.0 CE1 A:HIS474 4.5 42.2 1.0 N A:GLY172 4.6 39.9 1.0 C A:LYS208 4.6 36.4 1.0 CB A:ASP358 4.6 39.4 1.0 CA A:ASP171 4.6 39.5 1.0 OD2 A:ASP311 4.7 55.5 1.0 OD1 A:ASP311 4.7 50.9 1.0 CG A:ASP311 4.7 50.6 1.0 NE2 A:HIS474 4.7 43.2 1.0 C A:THR209 4.8 37.2 1.0 ZN A:ZN1863 4.8 43.2 1.0 C A:ASP171 5.0 43.9 1.0

J.Hausmann, S.Kamtekar, E.Christodoulou, J.E.Day, T.Wu, Z.Fulkerson, H.M.H.G.Albers, L.A.Van Meeteren, A.J.Houben, L.Van Zeijl, S.Jansen, M.Andries, T.Hall, L.E.Pegg, T.E.Benson, M.Kasiem, K.Harlos, C.W.Kooi, S.S.Smyth, H.Ovaa, M.Bollen, A.J.Morris, W.H.Moolenaar, A.Perrakis. Structural Basis of Substrate Discrimination and Integrin Binding By Autotaxin. Nat.Struct.Mol.Biol. V. 18 198 2011.
ISSN: ISSN 1545-9993
PubMed: 21240271
DOI: 10.1038/NSMB.1980