Chlorine in PDB 6op9: HER3 Pseudokinase Domain Bound to Bosutinib

All present enzymatic activity of HER3 Pseudokinase Domain Bound to Bosutinib:
2.7.10.1;

The structure of HER3 Pseudokinase Domain Bound to Bosutinib, PDB code: 6op9 was solved by P.Littlefield, C.Agnew, N.Jura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.15 / 2.50
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	116.385, 116.385, 58.194, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 23

The binding sites of Chlorine atom in the HER3 Pseudokinase Domain Bound to Bosutinib (pdb code 6op9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the HER3 Pseudokinase Domain Bound to Bosutinib, PDB code: 6op9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the HER3 Pseudokinase Domain Bound to Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of HER3 Pseudokinase Domain Bound to Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:36.5 occ:1.00 CL1 A:DB81101 0.0 36.5 1.0 CAY A:DB81101 1.8 32.6 1.0 CAX A:DB81101 2.7 24.8 1.0 CAI A:DB81101 2.8 27.6 1.0 O02 A:DB81101 2.9 31.1 1.0 CG2 A:VAL836 3.7 21.9 1.0 CD1 A:LEU766 3.8 23.4 1.0 O A:HOH1269 3.8 25.8 1.0 CD A:LYS723 3.8 33.5 1.0 O A:HOH1276 3.9 26.3 1.0 OD2 A:ASP833 4.0 31.5 1.0 CAJ A:DB81101 4.0 24.1 1.0 CAZ A:DB81101 4.1 26.4 1.0 CB A:LEU766 4.2 24.6 1.0 CB A:LYS723 4.3 29.0 1.0 C01 A:DB81101 4.3 25.6 1.0 CBB A:DB81101 4.5 25.7 1.0 CA A:ASP833 4.6 26.2 1.0 CG A:LEU766 4.6 25.6 1.0 CE A:LYS723 4.7 35.1 1.0 CG A:LYS723 4.7 32.5 1.0 NZ A:LYS723 4.7 33.3 1.0 O A:HOH1279 4.8 23.8 1.0 CG2 A:THR768 4.8 25.4 1.0 CB A:VAL836 4.9 26.4 1.0 N A:ASP833 4.9 27.8 1.0 CG1 A:VAL836 4.9 24.9 1.0

Chlorine binding site 2 out of 2 in the HER3 Pseudokinase Domain Bound to Bosutinib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of HER3 Pseudokinase Domain Bound to Bosutinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:31.0 occ:1.00 CL2 A:DB81101 0.0 31.0 1.0 CAZ A:DB81101 1.8 26.4 1.0 CAI A:DB81101 2.6 27.6 1.0 CBB A:DB81101 2.9 25.7 1.0 NAU A:DB81101 3.1 27.2 1.0 O A:HOH1251 3.2 31.6 1.0 O A:HOH1248 3.3 36.5 1.0 OD1 A:ASN820 3.7 34.6 1.0 CB A:ALA832 3.8 23.7 1.0 CB A:ASP833 3.9 28.2 1.0 CAY A:DB81101 4.0 32.6 1.0 CAJ A:DB81101 4.1 24.1 1.0 O A:HOH1233 4.1 36.7 1.0 CBE A:DB81101 4.2 24.4 1.0 CG A:ASP833 4.3 33.4 1.0 N A:ASP833 4.4 27.8 1.0 CG A:ASN820 4.4 29.9 1.0 OD2 A:ASP833 4.5 31.5 1.0 CAX A:DB81101 4.5 24.8 1.0 CBA A:DB81101 4.6 27.7 1.0 CA A:ASP833 4.6 26.2 1.0 CAG A:DB81101 4.6 26.3 1.0 C A:ALA832 4.7 26.4 1.0 CD1 A:LEU822 4.8 21.8 1.0 CB A:ASN820 4.8 24.6 1.0 NZ A:LYS723 4.8 33.3 1.0 NAD A:DB81101 4.9 26.0 1.0 CA A:ASN820 4.9 25.3 1.0 CA A:ALA832 4.9 27.2 1.0

M.R.Campbell, A.Ruiz-Saenz, C.Agnew, P.Ayaz, P.Littlefield, V.Steri, J.Oeffinger, M.Sampang, Y.Shan, D.Shaw, N.Jura, M.M.Moasser. Targetable HER3 Functions Driving Tumorigenic Signaling in HER2-Amplified Cancers To Be Published.