Bromine in PDB 3k3i: P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955

All present enzymatic activity of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955:
2.7.11.24;

The structure of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955, PDB code: 3k3i was solved by S.L.Kazmirski, J.P.Dinitto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.80 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	66.031, 74.878, 77.617, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.2

The structure of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Bromine atom in the P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 (pdb code 3k3i). 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 P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955, PDB code: 3k3i:

Bromine binding site 1 out of 1 in the P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of P38ALPHA Bound to Novel Dgf-Out Compound Pf-00215955 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:23.5 occ:1.00 BR A:JZJ1 0.0 23.5 1.0 C18 A:JZJ1 1.9 15.5 1.0 C17 A:JZJ1 2.8 19.1 1.0 C16 A:JZJ1 2.9 17.7 1.0 CG2 A:ILE141 3.7 15.4 1.0 CD2 A:HIS148 3.8 18.2 1.0 CD1 A:ILE141 3.8 15.8 1.0 CG2 A:ILE146 4.0 17.3 1.0 C15 A:JZJ1 4.2 18.3 1.0 C14 A:JZJ1 4.2 17.2 1.0 CG1 A:ILE141 4.2 13.7 1.0 CG A:HIS148 4.2 17.1 1.0 CB A:HIS148 4.3 16.2 1.0 CD1 A:LEU74 4.3 28.4 1.0 CA A:HIS148 4.3 15.5 1.0 CB A:ILE141 4.6 14.5 1.0 CD2 A:LEU74 4.6 26.3 1.0 C13 A:JZJ1 4.7 17.6 1.0 NE2 A:HIS148 4.8 17.5 1.0 N A:HIS148 4.8 15.1 1.0 O A:HOH517 4.9 47.1 1.0 O A:HOH496 4.9 34.3 1.0

H.Tecle, F.Feru, H.Liu, C.Kuhn, G.Rennie, M.Morris, J.Shao, A.C.Cheng, D.Gikunju, J.Miret, R.Coli, S.H.Xi, S.L.Clugston, S.Low, S.Kazmirski, Y.H.Ding, Q.Cao, T.L.Johnson, G.D.Deshmukh, J.P.Dinitto, J.C.Wu, J.M.English. The Design, Synthesis and Potential Utility of Fluorescence Probes That Target Dfg-Out Conformation of P38ALPHA For High Throughput Screening Binding Assay. Chem.Biol.Drug Des. V. 74 547 2009.
ISSN: ISSN 1747-0277
PubMed: 19843080
DOI: 10.1111/J.1747-0285.2009.00884.X