Chlorine in PDB 5bve: Tetrahydropyrrolo-Diazepenones As Inhibitors of ERK2 Kinase

All present enzymatic activity of Tetrahydropyrrolo-Diazepenones As Inhibitors of ERK2 Kinase:
2.7.11.24;

The structure of Tetrahydropyrrolo-Diazepenones As Inhibitors of ERK2 Kinase, PDB code: 5bve was solved by X.Ma, S.Steven, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.52 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	44.242, 70.672, 120.307, 90.00, 90.00, 90.00
R / Rfree (%)	17.3 / 22

The binding sites of Chlorine atom in the Tetrahydropyrrolo-Diazepenones As Inhibitors of ERK2 Kinase (pdb code 5bve). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Tetrahydropyrrolo-Diazepenones As Inhibitors of ERK2 Kinase, PDB code: 5bve:

Chlorine binding site 1 out of 1 in the Tetrahydropyrrolo-Diazepenones As Inhibitors of ERK2 Kinase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tetrahydropyrrolo-Diazepenones As Inhibitors of ERK2 Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:31.1 occ:1.00 CL1 A:4VG401 0.0 31.1 1.0 C22 A:4VG401 1.7 23.1 1.0 C21 A:4VG401 2.7 19.9 1.0 C23 A:4VG401 2.7 22.2 1.0 CE2 A:TYR34 3.4 30.7 1.0 CD2 A:TYR34 3.4 26.6 1.0 CZ A:TYR34 3.4 35.5 1.0 N A:TYR34 3.5 36.8 1.0 CG A:TYR34 3.5 30.5 1.0 CE1 A:TYR34 3.6 31.8 1.0 CD1 A:TYR34 3.6 34.2 1.0 C A:TYR34 3.9 29.5 1.0 O A:HOH597 3.9 34.8 1.0 C20 A:4VG401 4.0 21.5 1.0 N A:ALA33 4.0 27.7 1.0 C24 A:4VG401 4.0 25.2 1.0 N A:GLY35 4.1 24.7 1.0 CA A:TYR34 4.1 30.6 1.0 O A:TYR34 4.2 28.7 1.0 OH A:TYR34 4.2 36.5 1.0 O A:HOH601 4.3 32.7 1.0 C A:GLY32 4.3 25.2 1.0 CA A:GLY32 4.4 23.3 1.0 CB A:TYR34 4.4 27.3 1.0 C25 A:4VG401 4.5 22.9 1.0 O A:HOH684 4.5 40.3 1.0 C A:ALA33 4.6 34.4 1.0 O A:HOH672 4.6 50.2 1.0 CA A:ALA33 4.7 30.1 1.0 CA A:GLY35 4.7 24.0 1.0 O A:HOH511 4.8 41.6 1.0 CB A:ALA33 4.8 28.0 1.0 CG2 A:ILE54 4.8 38.9 1.0 CE A:LYS52 4.9 21.3 1.0 CG1 A:ILE54 4.9 40.8 1.0

J.T.Bagdanoff, R.Jain, W.Han, S.Zhu, A.M.Madiera, P.S.Lee, X.Ma, D.Poon. Tetrahydropyrrolo-Diazepenones As Inhibitors of ERK2 Kinase. Bioorg.Med.Chem.Lett. V. 25 3788 2015.
ISSN: ESSN 1464-3405
PubMed: 26259804
DOI: 10.1016/J.BMCL.2015.07.091