Arsenic in PDB 2j4z: Structure of Aurora-2 in Complex with Pha-680626

All present enzymatic activity of Structure of Aurora-2 in Complex with Pha-680626:
2.7.1.37; 2.7.11.1;

The structure of Structure of Aurora-2 in Complex with Pha-680626, PDB code: 2j4z was solved by A.D.Cameron, G.Izzo, P.Storici, L.Rusconi, D.Fancelli, M.Varasi, D.Berta, S.Bindi, B.Forte, D.Severino, R.Tonani, P.Vianello, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.58 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.127, 89.445, 94.037, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Arsenic atom in the Structure of Aurora-2 in Complex with Pha-680626 (pdb code 2j4z). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 3 binding sites of Arsenic where determined in the Structure of Aurora-2 in Complex with Pha-680626, PDB code: 2j4z:
Jump to Arsenic binding site number: 1; 2; 3;

Arsenic binding site 1 out of 3 in the Structure of Aurora-2 in Complex with Pha-680626


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Structure of Aurora-2 in Complex with Pha-680626 within 5.0Å range: probe atom residue distance (Å) B Occ A:As1390 b:52.5 occ:1.00 SG A:CYS247 2.5 33.0 1.0 CB A:CYS247 3.3 30.4 1.0 NE A:ARG255 3.5 48.4 1.0 CG A:ARG255 3.7 45.5 1.0 CD A:ARG255 3.8 46.9 1.0 CZ A:ARG255 4.2 50.5 1.0 CG1 A:VAL252 4.4 40.6 1.0 NH2 A:ARG255 4.6 51.3 1.0 CD2 A:LEU244 4.6 30.1 1.0 CD1 A:ILE193 4.6 28.3 1.0 CB A:ARG255 4.7 44.2 1.0 CA A:CYS247 4.7 29.2 1.0 O A:ALA243 4.8 25.5 1.0 OD1 A:ASP274 4.8 46.0 1.0 NH1 A:ARG255 4.9 51.0 1.0 CB A:VAL252 5.0 40.5 1.0

Arsenic binding site 2 out of 3 in the Structure of Aurora-2 in Complex with Pha-680626


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Structure of Aurora-2 in Complex with Pha-680626 within 5.0Å range: probe atom residue distance (Å) B Occ A:As1391 b:0.6 occ:1.00 SG A:CYS290 3.4 53.5 1.0 CB A:CYS290 4.1 47.8 1.0 CA A:CYS290 4.2 44.1 1.0 CE A:MET300 4.3 53.8 1.0 O A:LEU289 4.7 43.2 1.0 CE1 A:HIS306 4.8 49.7 1.0 N A:CYS290 4.8 42.6 1.0

Arsenic binding site 3 out of 3 in the Structure of Aurora-2 in Complex with Pha-680626


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 3 of Structure of Aurora-2 in Complex with Pha-680626 within 5.0Å range: probe atom residue distance (Å) B Occ B:As1396 b:43.3 occ:1.00 SG B:CYS247 2.4 31.6 1.0 O B:HOH2026 2.7 53.9 1.0 CB B:CYS247 3.1 30.6 1.0 NE B:ARG255 3.6 36.5 1.0 CD B:ARG255 3.6 36.3 1.0 CG B:ARG255 3.7 36.5 1.0 CG1 B:VAL252 4.2 31.6 1.0 CZ B:ARG255 4.2 38.6 1.0 CD2 B:LEU244 4.6 27.9 1.0 CA B:CYS247 4.6 30.5 1.0 CD1 B:ILE193 4.6 26.5 1.0 O B:ALA243 4.7 26.6 1.0 CD1 B:ILE272 4.7 36.7 1.0 O B:VAL252 4.7 30.1 1.0 NH2 B:ARG255 4.7 36.6 1.0 NH1 B:ARG255 4.8 39.0 1.0 CB B:ARG255 4.9 35.7 1.0

D.Fancelli, J.Moll, M.Varasi, R.Bravo, R.Artico, D.Berta, S.Bindi, A.Cameron, I.Candiani, P.Cappella, P.Carpinelli, W.Croci, B.Forte, M.L.Giorgini, J.Klapwijk, A.Marsiglio, E.Pesenti, M.Rocchetti, F.Roletto, D.Severino, C.Soncini, P.Storici, R.Tonani, P.Zugnoni, P.Vianello. 1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: Identification of A Potent Aurora Kinase Inhibitor with A Favorable Antitumor Kinase Inhibition Profile. J. Med. Chem. V. 49 7247 2006.
ISSN: ISSN 0022-2623
PubMed: 17125279
DOI: 10.1021/JM060897W