Bromine in PDB 3qyz: Crystal Structure of ERK2 in Complex with An Inhibitor

All present enzymatic activity of Crystal Structure of ERK2 in Complex with An Inhibitor:
2.7.11.24;

The structure of Crystal Structure of ERK2 in Complex with An Inhibitor, PDB code: 3qyz was solved by M.Gelin, S.Pochet, F.Hoh, M.Pirochi, J.-F.Guichou, J.-L.Ferrer, G.Labesse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.17 / 1.46
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.689, 70.237, 59.482, 90.00, 108.53, 90.00
R / Rfree (%)	16.1 / 19.5

The binding sites of Bromine atom in the Crystal Structure of ERK2 in Complex with An Inhibitor (pdb code 3qyz). 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 Crystal Structure of ERK2 in Complex with An Inhibitor, PDB code: 3qyz:

Bromine binding site 1 out of 1 in the Crystal Structure of ERK2 in Complex with An Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of ERK2 in Complex with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Br359 b:31.1 occ:0.66 BR8 A:Z8B359 0.0 31.1 0.7 C8 A:Z8B359 1.9 28.4 1.0 N7 A:Z8B359 2.9 25.4 1.0 N9 A:Z8B359 2.9 28.7 1.0 O A:HOH375 3.2 45.1 1.0 O5' A:Z8B359 3.3 32.0 0.9 C1' A:Z8B359 3.4 30.4 0.8 O A:HOH785 3.5 43.7 1.0 C2' A:Z8B359 3.5 31.7 0.6 NZ A:LYS52 3.8 30.6 0.3 O A:HOH583 3.9 27.9 1.0 O A:HOH563 3.9 42.8 1.0 C5' A:Z8B359 3.9 36.0 1.0 CE A:LYS52 4.0 31.6 0.3 C5 A:Z8B359 4.1 24.9 1.0 C4' A:Z8B359 4.1 33.4 0.7 C4 A:Z8B359 4.1 26.3 1.0 N52 A:Z8B359 4.1 39.1 0.0 O A:HOH376 4.1 43.8 1.0 CG2 A:VAL37 4.3 40.5 1.0 CD A:LYS52 4.3 35.9 0.7 C3' A:Z8B359 4.3 32.5 0.9 N51 A:Z8B359 4.4 38.2 1.0 CD A:LYS52 4.5 32.3 0.3 O2' A:Z8B359 4.6 32.3 0.9 O A:HOH594 4.7 42.5 1.0 CD2 A:LEU154 4.9 21.5 1.0

A.Le Maire, M.Gelin, S.Pochet, F.Hoh, M.Pirocchi, J.F.Guichou, J.L.Ferrer, G.Labesse. In-Plate Protein Crystallization, in Situ Ligand Soaking and X-Ray Diffraction. Acta Crystallogr.,Sect.D V. 67 747 2011.
ISSN: ISSN 0907-4449
PubMed: 21904027
DOI: 10.1107/S0907444911023249