Bromine in PDB 3ot3: X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain

All present enzymatic activity of X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain:
2.7.11.1;

The structure of X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain, PDB code: 3ot3 was solved by T.O.Fischmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.00 / 1.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.830, 65.780, 57.720, 90.00, 94.41, 90.00
R / Rfree (%)	18.5 / 20.2

The binding sites of Bromine atom in the X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain (pdb code 3ot3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain, PDB code: 3ot3:

Bromine binding site 1 out of 1 in the X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of Compound 22K Bound to Human CHK1 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:34.4 occ:1.00 BR10 A:22K1 0.0 34.4 1.0 C08 A:22K1 1.9 24.6 1.0 C09 A:22K1 2.8 20.9 1.0 C07 A:22K1 3.0 19.7 1.0 N11 A:22K1 3.1 22.3 1.0 C18 A:22K1 3.3 20.7 1.0 O A:HOH544 3.4 31.9 1.0 O A:HOH550 3.4 41.8 1.0 O A:HOH548 3.6 47.0 1.0 O A:LEU15 3.7 36.9 1.0 C19 A:22K1 4.0 19.3 1.0 N03 A:22K1 4.1 18.8 1.0 N06 A:22K1 4.2 19.7 1.0 O A:HOH542 4.2 27.0 1.0 CA A:GLY90 4.4 18.1 1.0 CB A:LEU15 4.4 30.2 1.0 C A:LEU15 4.5 36.3 1.0 C23 A:22K1 4.6 22.3 1.0 C02 A:22K1 4.6 18.8 1.0 CG A:GLU91 4.7 18.8 1.0 N A:GLU91 4.8 16.3 1.0 CA A:LEU15 4.8 30.8 1.0 CD2 A:LEU15 4.8 36.3 1.0 C A:GLY90 4.9 20.5 1.0 OE2 A:GLU91 5.0 24.4 1.0 C20 A:22K1 5.0 19.2 1.0

M.Labroli, K.Paruch, M.P.Dwyer, C.Alvarez, K.Keertikar, C.Poker, R.Rossman, J.S.Duca, T.O.Fischmann, V.Madison, D.Parry, N.Davis, W.Seghezzi, D.Wiswell, T.J.Guzi. Discovery of Pyrazolo[1,5-A]Pyrimidine-Based CHK1 Inhibitors: A Template-Based Approach-Part 2. Bioorg.Med.Chem.Lett. V. 21 471 2011.
ISSN: ISSN 0960-894X
PubMed: 21094607
DOI: 10.1016/J.BMCL.2010.10.114