Bromine in PDB 3lok: Drug Resistant Csrc Kinase Domain in Complex with Covalent Inhibitor PD168393

All present enzymatic activity of Drug Resistant Csrc Kinase Domain in Complex with Covalent Inhibitor PD168393:
2.7.10.2;

The structure of Drug Resistant Csrc Kinase Domain in Complex with Covalent Inhibitor PD168393, PDB code: 3lok was solved by C.Gruetter, H.B.Rode, D.Rauh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.63 / 2.48
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	42.090, 63.260, 74.220, 78.49, 88.33, 90.00
R / Rfree (%)	22.1 / 28.6

The binding sites of Bromine atom in the Drug Resistant Csrc Kinase Domain in Complex with Covalent Inhibitor PD168393 (pdb code 3lok). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Drug Resistant Csrc Kinase Domain in Complex with Covalent Inhibitor PD168393, PDB code: 3lok:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Drug Resistant Csrc 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 Drug Resistant Csrc Kinase Domain in Complex with Covalent Inhibitor PD168393 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1345 b:61.1 occ:0.50 BR A:DJK1345 0.0 61.1 0.5 C3 A:DJK1345 1.9 61.8 1.0 C4 A:DJK1345 2.9 61.5 1.0 C22 A:DJK1345 2.9 61.7 1.0 CB A:MET338 3.0 42.8 1.0 O A:ALA293 3.3 56.7 1.0 C A:ALA293 3.5 56.7 1.0 CB A:ALA293 3.5 56.4 1.0 CG A:MET338 3.7 45.2 1.0 N A:MET338 3.7 43.9 1.0 N A:ILE294 3.8 56.5 1.0 N A:LYS295 3.9 57.0 1.0 CA A:MET338 4.0 41.8 1.0 C A:ILE294 4.0 56.8 1.0 CA A:ILE294 4.0 56.7 1.0 CA A:ALA293 4.1 56.6 1.0 C21 A:DJK1345 4.2 61.2 1.0 C5 A:DJK1345 4.2 60.4 1.0 SD A:MET338 4.2 51.4 1.0 O A:ILE336 4.3 51.3 1.0 CB A:LYS295 4.3 57.0 1.0 O A:ILE294 4.6 57.2 1.0 CA A:LYS295 4.7 57.4 1.0 C20 A:DJK1345 4.7 60.1 1.0 C A:VAL337 4.7 46.1 1.0 C A:MET338 4.8 39.6 1.0 O A:MET338 4.9 39.2 1.0

Bromine binding site 2 out of 2 in the Drug Resistant Csrc 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 Drug Resistant Csrc Kinase Domain in Complex with Covalent Inhibitor PD168393 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1345 b:70.1 occ:0.50 BR B:DJK1345 0.0 70.1 0.5 C3 B:DJK1345 1.9 70.2 1.0 C4 B:DJK1345 2.8 68.7 1.0 C22 B:DJK1345 2.9 69.4 1.0 O B:ALA293 3.3 42.8 1.0 CB B:ALA293 3.5 42.7 1.0 C B:ALA293 3.5 43.6 1.0 SD B:MET338 3.7 40.9 1.0 N B:ILE294 3.8 44.5 1.0 N B:LYS295 3.8 49.1 1.0 CB B:MET338 3.9 37.0 1.0 CB B:LYS295 3.9 51.5 1.0 C B:ILE294 4.0 47.1 1.0 CG B:MET338 4.0 38.6 1.0 CA B:ALA293 4.1 43.3 1.0 C5 B:DJK1345 4.1 68.3 1.0 CA B:ILE294 4.2 45.7 1.0 C21 B:DJK1345 4.2 69.3 1.0 CA B:LYS295 4.4 51.8 1.0 O B:ILE336 4.4 41.7 1.0 N B:MET338 4.6 38.1 1.0 O B:ILE294 4.6 47.6 1.0 C20 B:DJK1345 4.7 69.0 1.0 CD B:LYS295 4.8 53.0 1.0 CA B:MET338 4.8 37.1 1.0 CG1 B:VAL281 4.9 20.0 1.0 CG B:LYS295 4.9 52.5 1.0

S.Klueter, J.R.Simard, H.B.Rode, C.Gruetter, V.Pawar, H.C.Raaijmakers, T.A.Barf, M.Rabiller, W.A.L.Van Otterlo, D.Rauh. Characterization of Irreversible Kinase Inhibitors By Directly Detecting Covalent Bond Formation: A Tool For Dissecting Kinase Drug Resistance Chembiochem V. 11 2557 2010.
ISSN: ISSN 1439-4227
PubMed: 21080395
DOI: 10.1002/CBIC.201000352