Zinc in PDB 2wd2: A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line

All present enzymatic activity of A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line:
4.2.1.1;

The structure of A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line, PDB code: 2wd2 was solved by M.P.Leese, F.L.Jourdan, M.R.Kimberley, G.E.Cozier, S.Regis-Lydi, P.A.Foster, S.P.Newman, N.Thiyagarajan, K.R.Acharya, E.Ferrandis, A.Purohit, M.J.Reed, B.V.L.Potter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.93 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.067, 71.708, 74.136, 90.00, 90.00, 90.00
R / Rfree (%)	20.5 / 22.7

The binding sites of Zinc atom in the A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line (pdb code 2wd2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line, PDB code: 2wd2:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1262 b:12.2 occ:1.00 NAC A:MS51263 2.0 18.8 1.0 NE2 A:HIS94 2.0 10.6 1.0 NE2 A:HIS96 2.0 10.2 1.0 ND1 A:HIS119 2.1 12.0 1.0 CD2 A:HIS94 2.9 12.5 1.0 CE1 A:HIS119 3.0 12.7 1.0 CE1 A:HIS96 3.0 10.9 1.0 CD2 A:HIS96 3.1 12.5 1.0 CE1 A:HIS94 3.1 11.4 1.0 SAZ A:MS51263 3.1 15.9 1.0 OAE A:MS51263 3.1 14.7 1.0 CG A:HIS119 3.1 11.4 1.0 CB A:HIS119 3.6 11.9 1.0 CAB A:MS51263 3.6 29.9 1.0 OAQ A:MS51263 3.9 27.2 1.0 OG1 A:THR199 3.9 12.0 1.0 OE1 A:GLU106 4.0 12.1 1.0 OAD A:MS51263 4.1 15.1 1.0 CG A:HIS94 4.1 11.2 1.0 ND1 A:HIS96 4.1 11.4 1.0 NE2 A:HIS119 4.1 12.3 1.0 ND1 A:HIS94 4.1 11.7 1.0 OAR A:MS51263 4.2 20.9 1.0 CG A:HIS96 4.2 11.1 1.0 CD2 A:HIS119 4.2 13.4 1.0 CAW A:MS51263 4.4 25.1 1.0 CAX A:MS51263 4.5 24.1 1.0 CD A:GLU106 4.8 11.0 1.0

Zinc binding site 2 out of 2 in the A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of A Chimeric Microtubule Disruptor with Efficacy on A Taxane Resistant Cell Line within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1264 b:14.5 occ:0.50 O A:HOH2243 1.8 30.0 1.0 NE2 A:HIS64 2.1 19.2 1.0 NE2 A:HIS4 2.4 32.1 1.0 CD2 A:HIS64 2.9 19.4 1.0 CD2 A:HIS4 3.0 31.6 1.0 CE1 A:HIS64 3.1 22.1 1.0 CE1 A:HIS4 3.6 31.5 1.0 O A:ASN62 4.0 17.7 1.0 CG A:HIS64 4.1 19.2 1.0 O A:HOH2075 4.1 29.0 1.0 ND1 A:HIS64 4.1 21.7 1.0 CG A:HIS4 4.3 30.3 1.0 ND1 A:HIS4 4.6 31.4 1.0 NE1 A:TRP5 4.8 22.6 1.0 CE2 A:TRP5 5.0 22.3 1.0 CZ2 A:TRP5 5.0 22.5 1.0

M.P.Leese, F.L.Jourdan, M.R.Kimberley, G.E.Cozier, N.Thiyagarajan, C.Stengel, S.Regis-Lydi, P.A.Foster, S.P.Newman, K.R.Acharya, E.Ferrandis, A.Purohit, M.J.Reed, B.V.L.Potter. Chimeric Microtubule Disruptors. Chem.Commun.(Camb.) V. 46 2907 2010.
ISSN: ISSN 1359-7345
PubMed: 20386818
DOI: 10.1039/C002558E