Chlorine in PDB 3rcd: HER2 Kinase Domain Complexed with Tak-285

All present enzymatic activity of HER2 Kinase Domain Complexed with Tak-285:
2.7.10.1;

The structure of HER2 Kinase Domain Complexed with Tak-285, PDB code: 3rcd was solved by K.Aertgeerts, R.Skene, S.Sogabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 3.21
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	50.542, 64.936, 92.360, 90.42, 89.72, 90.35
R / Rfree (%)	22.4 / 29.4

The structure of HER2 Kinase Domain Complexed with Tak-285 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the HER2 Kinase Domain Complexed with Tak-285 (pdb code 3rcd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the HER2 Kinase Domain Complexed with Tak-285, PDB code: 3rcd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the HER2 Kinase Domain Complexed with Tak-285


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HER2 Kinase Domain Complexed with Tak-285 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl9001 b:34.6 occ:1.00 CL A:03P9001 0.0 34.6 1.0 C12 A:03P9001 1.7 33.0 1.0 C11 A:03P9001 2.6 33.0 1.0 C13 A:03P9001 2.8 32.1 1.0 O1 A:03P9001 3.0 31.6 1.0 O A:ALA751 3.4 32.4 1.0 O A:LEU796 3.5 31.9 1.0 N A:LYS753 3.7 33.3 1.0 C21 A:03P9001 3.7 32.3 1.0 CB A:LYS753 3.7 33.1 1.0 CG2 A:THR798 3.7 31.3 1.0 C16 A:03P9001 3.7 32.1 1.0 C10 A:03P9001 3.9 32.7 1.0 C14 A:03P9001 4.0 31.8 1.0 CB A:THR798 4.0 31.9 1.0 C A:ALA751 4.1 32.4 1.0 C A:LEU796 4.2 32.1 1.0 N A:THR798 4.3 32.2 1.0 C A:ILE752 4.3 33.3 1.0 CA A:LYS753 4.3 33.9 1.0 CB A:LEU796 4.5 32.5 1.0 CA A:ILE752 4.5 33.2 1.0 CB A:ALA751 4.5 31.5 1.0 C15 A:03P9001 4.5 32.0 1.0 N A:ILE752 4.5 32.9 1.0 C A:VAL797 4.7 32.2 1.0 N A:VAL797 4.7 32.3 1.0 CA A:VAL797 4.8 32.2 1.0 CA A:THR798 4.8 32.5 1.0 CA A:ALA751 4.9 32.2 1.0 C20 A:03P9001 5.0 33.2 1.0 CG A:LYS753 5.0 32.8 1.0 CA A:LEU796 5.0 32.6 1.0 C17 A:03P9001 5.0 32.9 1.0 N4 A:03P9001 5.0 33.2 1.0

Chlorine binding site 2 out of 2 in the HER2 Kinase Domain Complexed with Tak-285


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HER2 Kinase Domain Complexed with Tak-285 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl9001 b:48.5 occ:1.00 CL C:03P9001 0.0 48.5 1.0 C12 C:03P9001 1.7 47.4 1.0 C11 C:03P9001 2.6 47.2 1.0 C13 C:03P9001 2.8 46.9 1.0 O1 C:03P9001 3.1 46.9 1.0 O C:LEU796 3.4 32.1 1.0 O C:ALA751 3.5 33.1 1.0 N C:LYS753 3.6 33.9 1.0 CB C:LYS753 3.6 33.6 1.0 C21 C:03P9001 3.6 46.2 1.0 C16 C:03P9001 3.7 46.5 1.0 CG2 C:THR798 3.8 31.9 1.0 C10 C:03P9001 3.9 46.5 1.0 C C:LEU796 4.0 32.5 1.0 C14 C:03P9001 4.0 46.5 1.0 CB C:THR798 4.1 32.6 1.0 CB C:LEU796 4.2 32.8 1.0 C C:ALA751 4.2 33.1 1.0 CA C:LYS753 4.3 34.5 1.0 N C:THR798 4.3 33.0 1.0 C C:ILE752 4.3 33.9 1.0 C15 C:03P9001 4.5 46.2 1.0 CA C:ILE752 4.5 33.8 1.0 C C:VAL797 4.5 33.0 1.0 N C:VAL797 4.6 32.9 1.0 N C:ILE752 4.6 33.5 1.0 CA C:VAL797 4.7 33.0 1.0 CA C:LEU796 4.7 33.0 1.0 CB C:ALA751 4.8 32.1 1.0 C20 C:03P9001 4.8 46.9 1.0 C17 C:03P9001 4.8 47.2 1.0 CA C:THR798 4.8 33.5 1.0 CD1 C:LEU785 4.8 29.7 1.0 CG C:LYS753 4.9 33.6 1.0 CD C:LYS753 5.0 32.2 1.0

T.Ishikawa, M.Seto, H.Banno, Y.Kawakita, M.Oorui, T.Taniguchi, Y.Ohta, T.Tamura, A.Nakayama, H.Miki, H.Kamiguchi, T.Tanaka, N.Habuka, S.Sogabe, J.Yano, K.Aertgeerts, K.Kamiyama. Design and Synthesis of Novel Human Epidermal Growth Factor Receptor 2 (HER2)/Epidermal Growth Factor Receptor (Egfr) Dual Inhibitors Bearing A Pyrrolo[3,2-D]Pyrimidine Scaffold. J.Med.Chem. V. 54 8030 2011.
ISSN: ISSN 0022-2623
PubMed: 22003817
DOI: 10.1021/JM2008634