Zinc in PDB 3uw4: Crystal Structure of CIAP1 BIR3 Bound to GDC0152

The structure of Crystal Structure of CIAP1 BIR3 Bound to GDC0152, PDB code: 3uw4 was solved by B.Maurer, S.Hymowitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.36 / 1.79
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.691, 37.380, 57.598, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.1

The binding sites of Zinc atom in the Crystal Structure of CIAP1 BIR3 Bound to GDC0152 (pdb code 3uw4). 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 CIAP1 BIR3 Bound to GDC0152, PDB code: 3uw4:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of CIAP1 BIR3 Bound to GDC0152


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 CIAP1 BIR3 Bound to GDC0152 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:14.3 occ:1.00 NE2 A:HIS312 2.1 13.0 1.0 SG A:CYS292 2.3 15.9 1.0 SG A:CYS319 2.3 15.1 1.0 SG A:CYS295 2.3 15.2 1.0 CE1 A:HIS312 2.8 14.1 1.0 CB A:CYS292 3.1 13.9 1.0 CB A:CYS319 3.2 15.8 1.0 CD2 A:HIS312 3.3 13.5 1.0 CB A:CYS295 3.3 18.1 1.0 N A:CYS295 3.6 18.1 1.0 CA A:CYS295 4.0 19.3 1.0 ND1 A:HIS312 4.0 11.7 1.0 CG A:HIS312 4.3 11.3 1.0 CA A:CYS319 4.5 17.1 1.0 CB A:SER294 4.6 20.8 1.0 CA A:CYS292 4.6 13.0 1.0 C A:SER294 4.7 19.9 1.0 C A:CYS295 4.9 20.4 1.0 CB A:PHE316 4.9 12.1 1.0 N A:SER294 4.9 14.9 1.0 CA A:SER294 5.0 18.7 1.0 N A:ASP296 5.0 18.9 1.0 CB A:PHE321 5.0 17.1 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of CIAP1 BIR3 Bound to GDC0152


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 CIAP1 BIR3 Bound to GDC0152 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:18.5 occ:1.00 O A:HOH6 2.0 20.3 1.0 NE2 A:HIS338 2.1 24.7 1.0 ND1 A:HIS335 2.1 15.3 1.0 CE1 A:HIS338 3.0 24.5 1.0 CE1 A:HIS335 3.0 12.6 1.0 CG A:HIS335 3.1 14.2 1.0 CD2 A:HIS338 3.1 26.3 1.0 CB A:HIS335 3.4 13.8 1.0 CA A:HIS335 4.1 15.8 1.0 ND1 A:HIS338 4.2 30.7 1.0 NE2 A:HIS335 4.2 13.9 1.0 CD2 A:HIS335 4.2 13.2 1.0 CG A:HIS338 4.2 26.7 1.0 O A:HIS335 4.4 15.6 1.0 C A:HIS335 4.8 16.8 1.0

J.A.Flygare, M.Beresini, N.Budha, H.Chan, I.T.Chan, S.Cheeti, F.Cohen, K.Deshayes, K.Doerner, S.G.Eckhardt, L.O.Elliott, B.Feng, M.C.Franklin, S.F.Reisner, L.Gazzard, J.Halladay, S.G.Hymowitz, H.La, P.Lorusso, B.Maurer, L.Murray, E.Plise, C.Quan, J.P.Stephan, S.G.Young, J.Tom, V.Tsui, J.Um, E.Varfolomeev, D.Vucic, A.J.Wagner, H.J.Wallweber, L.Wang, J.Ware, Z.Wen, H.Wong, J.M.Wong, M.Wong, S.Wong, R.Yu, K.Zobel, W.J.Fairbrother. Discovery of A Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (Iap) Proteins and Clinical Candidate For the Treatment of Cancer (Gdc-0152). J.Med.Chem. V. 55 4101 2012.
ISSN: ISSN 0022-2623
PubMed: 22413863
DOI: 10.1021/JM300060K