Bromine in PDB 2hwp: Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393

All present enzymatic activity of Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393:
2.7.10.2;

The structure of Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393, PDB code: 2hwp was solved by D.Rauh, J.A.Blair, K.M.Shokat, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.36 / 2.48
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.063, 63.012, 73.692, 100.74, 89.81, 90.20
R / Rfree (%)	22.5 / 27.6

The binding sites of Bromine atom in the Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393 (pdb code 2hwp). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393, PDB code: 2hwp:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1345 b:42.6 occ:0.50 BR A:DJK1345 0.0 42.6 0.5 C3 A:DJK1345 1.9 42.3 1.0 C22 A:DJK1345 2.8 42.3 1.0 C4 A:DJK1345 2.9 42.2 1.0 CG2 A:ILE336 3.7 47.1 1.0 CD1 A:ILE336 3.7 48.7 1.0 CB A:LYS295 3.9 46.7 1.0 CB A:ILE336 3.9 47.9 1.0 C21 A:DJK1345 4.2 42.3 1.0 C5 A:DJK1345 4.2 42.3 1.0 SD A:MET314 4.2 39.3 0.5 CG1 A:ILE336 4.4 48.3 1.0 C20 A:DJK1345 4.7 42.3 1.0 CG2 A:THR338 4.8 36.5 1.0 CE A:MET314 4.8 39.1 0.5 OD1 A:ASP404 4.9 42.5 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Src Kinase Domain in Complex with Covalent Inhibitor PD168393 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1345 b:43.2 occ:0.50 BR B:DJK1345 0.0 43.2 0.5 C3 B:DJK1345 1.9 43.0 1.0 C22 B:DJK1345 2.8 43.0 1.0 C4 B:DJK1345 2.9 43.0 1.0 CG2 B:ILE336 3.8 36.1 1.0 C21 B:DJK1345 4.1 43.0 1.0 C5 B:DJK1345 4.2 43.1 1.0 CB B:LYS295 4.3 40.4 1.0 CB B:ILE336 4.4 37.0 1.0 CD1 B:ILE336 4.6 38.4 1.0 C20 B:DJK1345 4.7 43.0 1.0 SD B:MET314 4.7 58.6 1.0 CG1 B:ILE336 5.0 37.1 1.0

J.A.Blair, D.Rauh, C.Kung, C.H.Yun, Q.W.Fan, H.Rode, C.Zhang, M.J.Eck, W.A.Weiss, K.M.Shokat. Structure-Guided Development of Affinity Probes For Tyrosine Kinases Using Chemical Genetics. Nat.Chem.Biol. V. 3 229 2007.
ISSN: ISSN 1552-4450
PubMed: 17334377
DOI: 10.1038/NCHEMBIO866