Bromine in PDB 4c37: Pka-S6K1 Chimera with Compound 21A (CCT196539) Bound

All present enzymatic activity of Pka-S6K1 Chimera with Compound 21A (CCT196539) Bound:
2.7.11.11;

The structure of Pka-S6K1 Chimera with Compound 21A (CCT196539) Bound, PDB code: 4c37 was solved by S.Couty, I.M.Westwood, A.Kalusa, C.Cano, J.Travers, K.Boxall, C.L.Chow, S.Burns, J.Schmitt, L.Pickard, C.Barillari, P.C.Mcandrew, P.A.Clarke, S.Linardopoulos, R.J.Griffin, G.W.Aherne, F.I.Raynaud, P.Workman, K.Jones, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.18 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.360, 75.100, 80.270, 90.00, 90.00, 90.00
R / Rfree (%)	15.53 / 17.92

The binding sites of Bromine atom in the Pka-S6K1 Chimera with Compound 21A (CCT196539) Bound (pdb code 4c37). 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 Pka-S6K1 Chimera with Compound 21A (CCT196539) Bound, PDB code: 4c37:

Bromine binding site 1 out of 1 in the Pka-S6K1 Chimera with Compound 21A (CCT196539) Bound


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Pka-S6K1 Chimera with Compound 21A (CCT196539) Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1351 b:19.4 occ:0.90 BR A:Z211351 0.0 19.4 0.9 C A:Z211351 1.9 15.8 0.9 N A:Z211351 2.7 11.5 0.9 C1 A:Z211351 2.8 14.2 0.9 O A:HOH2334 3.2 27.6 1.0 OD2 A:ASP184 3.3 18.5 0.7 NZ A:LYS72 3.5 13.8 1.0 CE2 A:TYR54 3.5 16.0 1.0 CG A:ASP184 3.5 14.6 0.7 CB A:ASP184 3.5 12.8 0.3 CG A:ASP184 3.7 21.7 0.3 CZ A:TYR54 3.7 19.0 1.0 O A:HOH2171 3.8 13.1 1.0 CD2 A:TYR54 3.8 14.7 1.0 O I:HOH2023 3.8 28.2 1.0 OD1 A:ASP184 3.8 21.9 0.3 OD1 A:ASP184 3.9 8.1 0.7 CE A:LYS72 4.0 15.3 1.0 C4 A:Z211351 4.0 11.5 0.9 CB A:ASP184 4.0 11.4 0.7 O A:HOH2333 4.0 31.2 1.0 C2 A:Z211351 4.1 11.8 0.9 CE1 A:TYR54 4.2 15.5 1.0 OH A:TYR54 4.2 18.5 1.0 OD2 A:ASP184 4.2 23.5 0.3 CG A:TYR54 4.3 13.7 1.0 CD1 A:TYR54 4.4 15.2 1.0 O A:HOH2124 4.5 19.8 1.0 CA A:ASP184 4.5 11.7 0.3 C3 A:Z211351 4.6 10.9 0.9 OD1 A:ASN171 4.7 25.8 1.0 CA A:ASP184 4.9 11.3 0.7 CD A:LYS72 4.9 12.2 1.0 O A:HOH2275 5.0 52.5 1.0

S.Couty, I.M.Westwood, A.Kalusa, C.Cano, J.Travers, K.Boxall, C.L.Chow, S.Burns, J.Schmitt, L.Pickard, C.Barillari, P.C.Mcandrew, P.A.Clarke, S.Linardopoulos, R.J.Griffin, G.W.Aherne, F.I.Raynaud, P.Workman, K.Jones, R.L.M.Van Montfort. The Discovery of Potent Ribosomal S6 Kinase Inhibitors By High-Throughput Screening and Structure-Guided Drug Design. Oncotarget V. 4 1647 2013.
ISSN: ESSN 1949-2553
PubMed: 24072592