Arsenic in PDB 6dun: Crystal Structure Analysis of PIN1

All present enzymatic activity of Crystal Structure Analysis of PIN1:
5.2.1.8;

The structure of Crystal Structure Analysis of PIN1, PDB code: 6dun was solved by H.-S.Seo, S.Dhe-Paganon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.69 / 1.59
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.270, 36.210, 51.590, 90.00, 100.75, 90.00
R / Rfree (%)	15.2 / 19.9

The binding sites of Arsenic atom in the Crystal Structure Analysis of PIN1 (pdb code 6dun). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Crystal Structure Analysis of PIN1, PDB code: 6dun:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Crystal Structure Analysis of PIN1


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure Analysis of PIN1 within 5.0Å range: probe atom residue distance (Å) B Occ A:As4000 b:63.2 occ:1.00 AS A:TAS4000 0.0 63.2 1.0 O3 A:TAS4000 1.8 60.1 1.0 O1 A:TAS4000 1.8 63.4 1.0 O2 A:TAS4000 1.8 58.4 1.0 H31 A:TAS4000 2.2 72.1 1.0 H11 A:TAS4000 2.2 76.1 1.0 H21 A:TAS4000 2.2 70.1 1.0 H A:GLN131 3.4 23.9 1.0 HG3 A:GLN131 3.6 30.6 1.0 HB3 A:MET130 3.8 28.0 1.0 HB2 A:GLN131 3.8 24.9 1.0 HB3 A:PHE134 3.8 20.3 1.0 HE1 A:HIS157 3.8 19.5 1.0 HB2 A:PHE134 3.9 20.3 1.0 CG A:PHE134 4.0 16.1 1.0 CD A:GLN131 4.1 29.9 1.0 CB A:PHE134 4.1 16.9 1.0 CG A:GLN131 4.1 25.5 1.0 NE2 A:GLN131 4.1 30.4 1.0 HE21 A:GLN131 4.2 36.5 1.0 CD2 A:PHE134 4.2 16.7 1.0 SD A:MET130 4.2 25.0 1.0 N A:GLN131 4.2 19.9 1.0 HD2 A:PHE134 4.3 20.1 1.0 CB A:GLN131 4.4 20.8 1.0 CE1 A:HIS157 4.4 16.2 1.0 HE22 A:GLN131 4.5 36.5 1.0 CD1 A:PHE134 4.5 15.9 1.0 HA A:MET130 4.5 27.9 1.0 OE1 A:GLN131 4.5 29.7 1.0 HG21 A:THR152 4.6 25.7 1.0 HG1 A:THR152 4.6 23.5 1.0 CB A:MET130 4.6 23.4 1.0 O A:HOH4154 4.7 43.8 0.5 OG A:SER154 4.7 22.9 1.0 HD1 A:PHE134 4.7 19.1 1.0 CE2 A:PHE134 4.8 17.1 1.0 NE2 A:HIS157 4.9 16.8 1.0 HB2 A:SER154 5.0 21.5 1.0 CA A:MET130 5.0 23.3 1.0 CA A:GLN131 5.0 20.5 1.0

Arsenic binding site 2 out of 2 in the Crystal Structure Analysis of PIN1


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure Analysis of PIN1 within 5.0Å range: probe atom residue distance (Å) B Occ B:As4000 b:84.5 occ:1.00 AS B:TAS4000 0.0 84.5 1.0 O2 B:TAS4000 1.8 84.9 1.0 O1 B:TAS4000 1.8 84.5 1.0 O3 B:TAS4000 1.8 85.1 1.0 H21 B:TAS4000 2.2 0.9 1.0 H11 B:TAS4000 2.2 0.4 1.0 H31 B:TAS4000 2.2 0.1 1.0 HE2 B:MET130 2.7 44.8 1.0 HB2 B:GLN131 3.3 37.2 1.0 H B:GLN131 3.4 24.6 1.0 CE B:MET130 3.5 37.3 1.0 HE1 B:HIS157 3.5 17.0 1.0 HE3 B:MET130 3.6 44.8 1.0 HG3 B:GLN131 3.6 46.2 1.0 HB2 B:PHE134 3.7 17.7 1.0 HB3 B:MET130 3.8 28.1 1.0 HG21 B:THR152 3.8 21.7 1.0 HE1 B:MET130 3.8 44.8 1.0 HB3 B:PHE134 3.9 17.7 1.0 CE1 B:HIS157 4.0 14.2 1.0 HG B:SER154 4.1 28.0 1.0 CG B:PHE134 4.1 15.6 1.0 CB B:PHE134 4.1 14.7 1.0 CD2 B:PHE134 4.1 12.8 1.0 HD2 B:PHE134 4.1 15.4 1.0 CB B:GLN131 4.2 31.0 1.0 N B:GLN131 4.2 20.5 1.0 CG B:GLN131 4.2 38.5 1.0 NE2 B:HIS157 4.4 14.8 1.0 HG2 B:GLN131 4.4 46.2 1.0 OG1 B:THR152 4.6 17.8 1.0 CD1 B:PHE134 4.6 14.9 1.0 OG B:SER154 4.6 23.4 1.0 HB2 B:SER154 4.6 22.8 1.0 HA B:MET130 4.6 26.6 1.0 HB B:THR152 4.6 20.1 1.0 CG2 B:THR152 4.7 18.1 1.0 CB B:MET130 4.7 23.4 1.0 CE2 B:PHE134 4.7 15.5 1.0 CA B:GLN131 4.8 24.1 1.0 HB3 B:GLN131 4.9 37.2 1.0 CB B:THR152 4.9 16.8 1.0 SD B:MET130 4.9 34.9 1.0 ND1 B:HIS157 4.9 15.6 1.0 HD1 B:PHE134 4.9 17.9 1.0

S.Kozono, Y.M.Lin, H.S.Seo, B.Pinch, X.Lian, C.Qiu, M.K.Herbert, C.H.Chen, L.Tan, Z.J.Gao, W.Massefski, Z.M.Doctor, B.P.Jackson, Y.Chen, S.Dhe-Paganon, K.P.Lu, X.Z.Zhou. Arsenic Targets PIN1 and Cooperates with Retinoic Acid to Inhibit Cancer-Driving Pathways and Tumor-Initiating Cells. Nat Commun V. 9 3069 2018.
ISSN: ESSN 2041-1723
PubMed: 30093655
DOI: 10.1038/S41467-018-05402-2