Chlorine in PDB 5bms: Crystal Structure of P21-Activated Kinase 4 in Complex with An Inhibitor Compound 29

All present enzymatic activity of Crystal Structure of P21-Activated Kinase 4 in Complex with An Inhibitor Compound 29:
2.7.11.1;

The structure of Crystal Structure of P21-Activated Kinase 4 in Complex with An Inhibitor Compound 29, PDB code: 5bms was solved by L.Rouge, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.59 / 2.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	64.412, 64.412, 185.146, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 23

The binding sites of Chlorine atom in the Crystal Structure of P21-Activated Kinase 4 in Complex with An Inhibitor Compound 29 (pdb code 5bms). 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 Crystal Structure of P21-Activated Kinase 4 in Complex with An Inhibitor Compound 29, PDB code: 5bms:

Chlorine binding site 1 out of 1 in the Crystal Structure of P21-Activated Kinase 4 in Complex with An Inhibitor Compound 29


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of P21-Activated Kinase 4 in Complex with An Inhibitor Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.8 occ:1.00 CL1 A:4T6601 0.0 0.8 1.0 C5 A:4T6601 1.7 93.6 1.0 C4 A:4T6601 2.7 1.0 1.0 C6 A:4T6601 2.7 84.1 1.0 C7 A:4T6601 3.1 82.1 1.0 N26 A:4T6601 3.2 0.7 1.0 N A:GLU329 3.5 78.7 1.0 C A:GLY328 3.6 73.0 1.0 CA A:GLY328 3.6 68.8 1.0 CG2 A:VAL335 3.9 49.8 1.0 N8 A:4T6601 3.9 80.1 1.0 C1 A:4T6601 4.0 85.6 1.0 C3 A:4T6601 4.0 99.8 1.0 C A:GLU329 4.1 75.3 1.0 N A:GLY330 4.2 80.2 1.0 CA A:GLU329 4.2 78.1 1.0 CB A:VAL335 4.2 50.9 1.0 O A:GLY328 4.3 76.1 1.0 O A:GLU329 4.4 74.1 1.0 C27 A:4T6601 4.5 0.1 1.0 C2 A:4T6601 4.5 93.0 1.0 N A:GLY328 4.6 67.0 1.0 CA A:GLY330 4.8 83.0 1.0 N28 A:4T6601 4.9 0.1 1.0

J.J.Crawford, W.Lee, I.Aliagas, S.Mathieu, K.P.Hoeflich, W.Zhou, W.Wang, L.Rouge, L.Murray, H.La, N.Liu, P.W.Fan, J.Cheong, C.E.Heise, S.Ramaswamy, R.Mintzer, Y.Liu, Q.Chao, J.Rudolph. Structure-Guided Design of Group I Selective P21-Activated Kinase Inhibitors. J.Med.Chem. V. 58 5121 2015.
ISSN: ISSN 0022-2623
PubMed: 26030457
DOI: 10.1021/ACS.JMEDCHEM.5B00572