Chlorine in PDB 2r4b: ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor

All present enzymatic activity of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor:
2.7.10.1;

The structure of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor, PDB code: 2r4b was solved by L.M.Shewchuk, D.E.Uehling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.89 / 2.40
Space group	P 43
Cell size a, b, c (Å), α, β, γ (°)	63.872, 63.872, 163.607, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 26.3

The structure of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor (pdb code 2r4b). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor, PDB code: 2r4b:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:58.9 occ:1.00 CL1 A:GW71 0.0 58.9 1.0 C20 A:GW71 1.7 58.9 1.0 C19 A:GW71 2.7 58.7 1.0 C7 A:GW71 2.7 58.5 1.0 O1 A:GW71 2.9 58.0 1.0 O A:LEU794 3.2 60.0 1.0 CG2 A:THR796 3.4 61.2 1.0 O A:ALA749 3.6 56.7 1.0 C A:LEU794 3.7 60.2 1.0 CB A:LYS751 3.7 57.3 1.0 N A:LYS751 3.8 57.0 1.0 CB A:LEU794 3.9 60.3 1.0 C10 A:GW71 4.0 58.7 1.0 C8 A:GW71 4.0 58.2 1.0 CB A:THR796 4.0 61.5 1.0 N A:THR796 4.1 60.9 1.0 N A:VAL795 4.1 60.4 1.0 C A:ALA749 4.2 56.7 1.0 C6 A:GW71 4.3 57.6 1.0 C21 A:GW71 4.3 57.5 1.0 C A:ILE750 4.3 56.4 1.0 CA A:VAL795 4.4 60.2 1.0 CA A:LYS751 4.4 57.5 1.0 C A:VAL795 4.4 60.5 1.0 CA A:LEU794 4.4 60.2 1.0 C9 A:GW71 4.5 58.7 1.0 CA A:ILE750 4.5 56.4 1.0 N A:ILE750 4.6 56.8 1.0 CB A:ALA749 4.7 56.3 1.0 CA A:THR796 4.7 61.3 1.0 C5 A:GW71 4.8 57.3 1.0 CD A:LYS751 4.9 54.6 1.0 CG A:LYS751 4.9 56.4 1.0

Chlorine binding site 2 out of 2 in the ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of ERBB4 Kinase Domain Complexed with A Thienopyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1 b:58.7 occ:1.00 CL1 B:GW71 0.0 58.7 1.0 C20 B:GW71 1.7 58.9 1.0 C19 B:GW71 2.7 58.8 1.0 C7 B:GW71 2.7 58.5 1.0 O1 B:GW71 2.9 57.9 1.0 O B:LEU794 3.2 59.3 1.0 CG2 B:THR796 3.5 61.5 1.0 CB B:LYS751 3.6 57.5 1.0 N B:LYS751 3.7 57.5 1.0 C B:LEU794 3.7 59.6 1.0 O B:ALA749 3.8 58.3 1.0 C10 B:GW71 4.0 58.8 1.0 C8 B:GW71 4.0 58.2 1.0 CB B:LEU794 4.0 59.4 1.0 N B:THR796 4.0 61.0 1.0 CB B:THR796 4.1 61.6 1.0 N B:VAL795 4.2 59.9 1.0 C21 B:GW71 4.3 57.4 1.0 C B:ALA749 4.3 58.0 1.0 C6 B:GW71 4.3 57.6 1.0 CA B:LYS751 4.3 57.8 1.0 C B:ILE750 4.3 57.3 1.0 CA B:VAL795 4.4 60.0 1.0 C B:VAL795 4.4 60.5 1.0 C9 B:GW71 4.5 58.6 1.0 CA B:ILE750 4.5 57.3 1.0 CA B:LEU794 4.5 59.4 1.0 N B:ILE750 4.7 57.9 1.0 CA B:THR796 4.7 61.4 1.0 CB B:ALA749 4.7 58.0 1.0 C5 B:GW71 4.8 57.4 1.0 CG B:LYS751 4.9 57.7 1.0 CD B:LYS751 4.9 57.8 1.0 O B:HOH1019 4.9 50.8 1.0 CD1 B:LEU783 5.0 60.1 1.0

E.R.Wood, L.M.Shewchuk, B.Ellis, P.Brignola, R.L.Brashear, T.R.Caferro, S.H.Dickerson, H.D.Dickson, K.H.Donaldson, M.Gaul, R.J.Griffin, A.M.Hassell, B.Keith, R.Mullin, K.G.Petrov, M.J.Reno, D.W.Rusnak, S.M.Tadepalli, J.C.Ulrich, C.D.Wagner, D.E.Vanderwall, A.G.Waterson, J.D.Williams, W.L.White, D.E.Uehling. 6-Ethynylthieno[3,2-D]- and 6-Ethynylthieno[2,3-D]Pyrimidin-4-Anilines As Tunable Covalent Modifiers of Erbb Kinases. Proc.Natl.Acad.Sci.Usa V. 105 2773 2008.
ISSN: ISSN 0027-8424
PubMed: 18287036
DOI: 10.1073/PNAS.0708281105