Chlorine in PDB 3pp0: Crystal Structure of the Kinase Domain of Human HER2 (ERBB2).

All present enzymatic activity of Crystal Structure of the Kinase Domain of Human HER2 (ERBB2).:
2.7.10.1;

The structure of Crystal Structure of the Kinase Domain of Human HER2 (ERBB2)., PDB code: 3pp0 was solved by R.J.Skene, K.Aertgeerts, S.Sogabe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.705, 78.951, 152.675, 90.00, 90.00, 90.00
R / Rfree (%)	18.5 / 26

The structure of Crystal Structure of the Kinase Domain of Human HER2 (ERBB2). also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Kinase Domain of Human HER2 (ERBB2). (pdb code 3pp0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Kinase Domain of Human HER2 (ERBB2)., PDB code: 3pp0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Kinase Domain of Human HER2 (ERBB2).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Kinase Domain of Human HER2 (ERBB2). within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:38.9 occ:1.00 CL32 A:03Q1 0.0 38.9 1.0 C31 A:03Q1 1.7 38.6 1.0 C33 A:03Q1 2.7 32.6 1.0 C19 A:03Q1 2.7 38.6 1.0 O20 A:03Q1 3.0 39.9 1.0 O A:LEU796 3.2 32.0 1.0 CB A:LYS753 3.4 36.9 1.0 N A:LYS753 3.5 36.7 1.0 C21 A:03Q1 3.5 35.4 1.0 CG2 A:THR798 3.7 32.3 1.0 C22 A:03Q1 3.7 37.4 1.0 C A:LEU796 3.8 32.4 1.0 N18 A:03Q1 3.9 33.9 1.0 O A:ALA751 3.9 30.4 1.0 C16 A:03Q1 4.0 29.6 1.0 CB A:THR798 4.0 37.9 1.0 CB A:LEU796 4.0 30.7 1.0 CA A:LYS753 4.1 37.4 1.0 N A:THR798 4.3 37.3 1.0 N A:VAL797 4.3 34.1 1.0 C A:ILE752 4.3 35.4 1.0 C A:ALA751 4.4 32.4 1.0 C17 A:03Q1 4.4 39.8 1.0 CA A:VAL797 4.5 36.0 1.0 C A:VAL797 4.5 35.2 1.0 CA A:ILE752 4.5 32.1 1.0 CA A:LEU796 4.5 31.4 1.0 C26 A:03Q1 4.5 35.0 1.0 N A:ILE752 4.6 33.5 1.0 CG A:LYS753 4.7 37.6 1.0 C23 A:03Q1 4.8 41.1 1.0 CB A:ALA751 4.8 32.9 1.0 CA A:THR798 4.8 37.5 1.0 O A:HOH22 4.9 27.4 1.0 CD A:LYS753 4.9 38.2 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Kinase Domain of Human HER2 (ERBB2).


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Kinase Domain of Human HER2 (ERBB2). within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:27.6 occ:1.00 CL32 B:03Q2 0.0 27.6 1.0 C31 B:03Q2 1.7 23.6 1.0 C19 B:03Q2 2.7 30.7 1.0 C33 B:03Q2 2.7 33.6 1.0 O20 B:03Q2 2.9 29.3 1.0 C21 B:03Q2 3.4 33.3 1.0 CB B:LYS753 3.5 29.5 1.0 O B:LEU796 3.5 33.5 1.0 C22 B:03Q2 3.6 30.3 1.0 CG2 B:THR798 3.7 23.6 1.0 N B:LYS753 3.9 25.0 1.0 N18 B:03Q2 3.9 35.2 1.0 C16 B:03Q2 4.0 26.4 1.0 O B:ALA751 4.0 30.3 1.0 C B:LEU796 4.1 30.7 1.0 CB B:LEU796 4.2 30.3 1.0 CB B:THR798 4.2 29.8 1.0 CA B:LYS753 4.3 30.1 1.0 N B:THR798 4.4 29.8 1.0 C26 B:03Q2 4.4 29.9 1.0 C17 B:03Q2 4.5 32.2 1.0 C B:ALA751 4.5 27.7 1.0 N B:VAL797 4.6 31.0 1.0 C B:ILE752 4.6 29.9 1.0 CD B:LYS753 4.6 39.0 1.0 CG B:LYS753 4.7 31.0 1.0 C23 B:03Q2 4.7 29.8 1.0 C B:VAL797 4.7 27.5 1.0 CA B:VAL797 4.8 28.3 1.0 CA B:LEU796 4.8 29.2 1.0 CB B:ALA751 4.8 28.6 1.0 O B:HOH59 4.8 30.0 1.0 CA B:ILE752 4.8 28.3 1.0 N B:ILE752 4.8 27.7 1.0 CA B:THR798 5.0 27.0 1.0

K.Aertgeerts, R.Skene, J.Yano, B.C.Sang, H.Zou, G.Snell, A.Jennings, K.Iwamoto, N.Habuka, A.Hirokawa, T.Ishikawa, T.Tanaka, H.Miki, Y.Ohta, S.Sogabe. Structural Analysis of the Mechanism of Inhibition and Allosteric Activation of the Kinase Domain of HER2 Protein. J.Biol.Chem. V. 286 18756 2011.
ISSN: ISSN 0021-9258
PubMed: 21454582
DOI: 10.1074/JBC.M110.206193