Bromine in PDB 4qfs: Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor

All present enzymatic activity of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor:
2.7.11.1; 2.7.11.26; 2.7.11.27; 2.7.11.31;

The structure of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor, PDB code: 4qfs was solved by M.F.Calabrese, R.G.Kurumbail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.59 / 3.55
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	123.880, 123.880, 401.640, 90.00, 90.00, 120.00
R / Rfree (%)	22.6 / 26.9

The structure of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Bromine atom in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor (pdb code 4qfs). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor, PDB code: 4qfs:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:0.2 occ:1.00 BR1 A:32H602 0.0 0.2 1.0 C13 A:32H602 1.9 99.3 1.0 C7 A:32H602 2.9 95.9 1.0 S1 A:32H602 3.0 91.9 1.0 C1 A:32H602 3.2 0.5 1.0 C6 A:32H602 3.3 98.9 1.0 CG1 B:VAL81 3.7 67.1 1.0 CZ A:PHE90 3.8 57.3 1.0 CG1 B:VAL113 3.8 61.0 1.0 CD1 B:ILE115 3.9 72.7 1.0 CE2 A:PHE90 4.0 55.8 1.0 C8 A:32H602 4.1 93.0 1.0 C12 A:32H602 4.2 91.1 1.0 C2 A:32H602 4.2 0.4 1.0 CG1 B:ILE115 4.3 67.0 1.0 C5 A:32H602 4.3 1.0 1.0 CB B:VAL113 4.3 60.7 1.0 CG2 B:VAL113 4.4 60.5 1.0 CG2 B:VAL81 4.6 68.1 1.0 CG2 A:ILE46 4.7 55.3 1.0 CB B:VAL81 4.8 68.2 1.0 CE1 A:PHE90 5.0 60.4 1.0

Bromine binding site 2 out of 2 in the Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of Ampk in Complex with BR2-A769662CORE Activator and Staurosporine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br602 b:0.0 occ:1.00 BR2 A:32H602 0.0 0.0 1.0 C3 A:32H602 1.9 0.7 1.0 C4 A:32H602 2.8 0.8 1.0 C2 A:32H602 2.8 0.4 1.0 C5 A:32H602 4.1 1.0 1.0 C1 A:32H602 4.1 0.5 1.0 CE A:LYS31 4.1 36.6 1.0 CG2 A:VAL11 4.3 74.5 1.0 CG2 B:THR106 4.4 69.5 1.0 CB B:ASP108 4.4 70.0 1.0 O B:ARG107 4.5 70.2 1.0 CA B:ASP108 4.5 67.4 1.0 O B:THR106 4.6 64.2 1.0 N B:ASP108 4.6 66.1 1.0 C B:ARG107 4.7 69.5 1.0 C6 A:32H602 4.7 98.9 1.0 NZ A:LYS31 4.8 47.5 1.0 CD A:LYS31 4.8 42.0 1.0 CB B:THR106 4.8 67.8 1.0 CG B:ASP108 4.8 88.0 1.0 C B:THR106 5.0 64.8 1.0

M.F.Calabrese, F.Rajamohan, M.S.Harris, N.L.Caspers, R.Magyar, J.M.Withka, H.Wang, K.A.Borzilleri, P.V.Sahasrabudhe, L.R.Hoth, K.F.Geoghegan, S.Han, J.Brown, T.A.Subashi, A.R.Reyes, R.K.Frisbie, J.Ward, R.A.Miller, J.A.Landro, A.T.Londregan, P.A.Carpino, S.Cabral, A.C.Smith, E.L.Conn, K.O.Cameron, X.Qiu, R.G.Kurumbail. Structural Basis For Ampk Activation: Natural and Synthetic Ligands Regulate Kinase Activity From Opposite Poles By Different Molecular Mechanisms. Structure V. 22 1161 2014.
ISSN: ISSN 0969-2126
PubMed: 25066137
DOI: 10.1016/J.STR.2014.06.009