Bromine in PDB 2zm3: Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor

All present enzymatic activity of Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor:
2.7.10.1;

The structure of Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor, PDB code: 2zm3 was solved by W.Xu, S.C.Mayer, F.Boschelli, M.Johnson, B.Dwyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.37 / 2.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	137.725, 135.962, 86.380, 90.00, 114.27, 90.00
R / Rfree (%)	20.1 / 25.7

The binding sites of Bromine atom in the Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor (pdb code 2zm3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor, PDB code: 2zm3:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:52.5 occ:1.00 BR1 A:5751 0.0 52.5 1.0 C16 A:5751 1.9 24.8 1.0 C15 A:5751 2.8 20.7 1.0 C17 A:5751 2.9 22.7 1.0 CG2 A:VAL1013 3.4 25.2 1.0 O A:GLN1007 3.5 34.4 1.0 O A:HOH47 3.7 18.0 1.0 CA A:GLY1008 3.8 38.0 1.0 C A:GLN1007 3.9 36.4 1.0 N A:GLY1008 4.0 36.1 1.0 C18 A:5751 4.2 25.0 1.0 C14 A:5751 4.2 22.3 1.0 CB A:VAL1013 4.2 26.3 1.0 O A:GLY1006 4.4 35.5 1.0 C A:GLY1006 4.5 33.9 1.0 C19 A:5751 4.7 21.6 1.0 N A:GLN1007 4.8 37.3 1.0 CG1 A:VAL1013 4.8 22.9 1.0 O A:HOH57 4.9 21.4 1.0 CA A:GLN1007 5.0 35.8 1.0

Bromine binding site 2 out of 4 in the Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1 b:53.8 occ:1.00 BR1 B:5751 0.0 53.8 1.0 C16 B:5751 1.9 38.2 1.0 C15 B:5751 2.8 36.8 1.0 C17 B:5751 2.9 36.9 1.0 CG2 B:VAL1013 3.6 29.6 1.0 O B:GLN1007 3.7 36.1 1.0 CA B:GLY1008 4.0 38.5 1.0 O B:HOH8 4.1 16.2 1.0 C18 B:5751 4.2 34.1 1.0 C14 B:5751 4.2 38.8 1.0 C B:GLN1007 4.2 37.1 1.0 CB B:VAL1013 4.2 31.9 1.0 N B:GLY1008 4.3 38.0 1.0 O B:GLY1006 4.4 41.2 1.0 C B:GLY1006 4.6 41.7 1.0 C19 B:5751 4.7 35.0 1.0 CG1 B:VAL1013 4.8 33.1 1.0 CE B:LYS1033 4.8 56.0 1.0 CA B:GLY1006 5.0 40.1 1.0 N B:GLN1007 5.0 42.4 1.0

Bromine binding site 3 out of 4 in the Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1 b:63.9 occ:1.00 BR1 C:5751 0.0 63.9 1.0 C16 C:5751 1.9 36.0 1.0 C15 C:5751 2.9 32.9 1.0 C17 C:5751 2.9 32.4 1.0 CG2 C:VAL1013 3.4 28.3 1.0 O C:GLN1007 3.6 35.6 1.0 CA C:GLY1008 3.8 33.0 1.0 C C:GLN1007 4.1 44.2 1.0 N C:GLY1008 4.2 40.7 1.0 C18 C:5751 4.2 37.1 1.0 CB C:VAL1013 4.2 34.8 1.0 C14 C:5751 4.2 34.5 1.0 O C:GLY1006 4.2 38.9 1.0 O C:HOH42 4.6 18.7 1.0 C19 C:5751 4.7 39.2 1.0 C C:GLY1006 4.7 37.7 1.0 CG1 C:VAL1013 4.7 34.6 1.0

Bromine binding site 4 out of 4 in the Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Complex Structure of Insulin-Like Growth Factor Receptor and Isoquinolinedione Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1 b:55.4 occ:1.00 BR1 D:5751 0.0 55.4 1.0 C16 D:5751 1.9 34.8 1.0 C15 D:5751 2.9 30.4 1.0 C17 D:5751 2.9 27.3 1.0 O D:GLN1007 3.3 36.7 1.0 CG2 D:VAL1013 3.6 31.1 1.0 CA D:GLY1008 3.8 39.5 1.0 C D:GLN1007 3.8 42.2 1.0 O D:HOH1305 4.0 26.3 1.0 N D:GLY1008 4.0 43.6 1.0 CB D:VAL1013 4.1 29.3 1.0 C18 D:5751 4.2 27.1 1.0 C14 D:5751 4.2 26.8 1.0 O D:GLY1006 4.2 39.6 1.0 C D:GLY1006 4.4 44.6 1.0 C19 D:5751 4.7 30.0 1.0 CG1 D:VAL1013 4.7 31.1 1.0 N D:GLN1007 4.8 47.3 1.0 CA D:GLN1007 4.9 49.5 1.0

S.C.Mayer, A.L.Banker, F.Boschelli, L.Di, M.Johnson, C.H.Kenny, G.Krishnamurthy, K.Kutterer, F.Moy, S.Petusky, M.Ravi, D.Tkach, H.R.Tsou, W.Xu. Lead Identification to Generate Isoquinolinedione Inhibitors of Insulin-Like Growth Factor Receptor (Igf-1R) For Potential Use in Cancer Treatment Bioorg.Med.Chem.Lett. V. 18 3641 2008.
ISSN: ISSN 0960-894X
PubMed: 18501599
DOI: 10.1016/J.BMCL.2008.04.044