Chlorine in PDB 4zy6: Crystal Structure of P21-Activated Kinase 1 in Complex with An Inhibitor Compound 29

All present enzymatic activity of Crystal Structure of P21-Activated Kinase 1 in Complex with An Inhibitor Compound 29:
2.7.11.1;

The structure of Crystal Structure of P21-Activated Kinase 1 in Complex with An Inhibitor Compound 29, PDB code: 4zy6 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)	29.36 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.634, 82.241, 66.137, 90.00, 106.11, 90.00
R / Rfree (%)	18.7 / 23.9

The binding sites of Chlorine atom in the Crystal Structure of P21-Activated Kinase 1 in Complex with An Inhibitor Compound 29 (pdb code 4zy6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of P21-Activated Kinase 1 in Complex with An Inhibitor Compound 29, PDB code: 4zy6:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of P21-Activated Kinase 1 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 1 in Complex with An Inhibitor Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:52.7 occ:1.00 CL1 A:4T6601 0.0 52.7 1.0 C5 A:4T6601 1.7 48.6 1.0 C4 A:4T6601 2.7 41.8 1.0 C6 A:4T6601 2.7 50.4 1.0 C7 A:4T6601 3.0 53.8 1.0 N26 A:4T6601 3.2 40.9 1.0 CG2 A:VAL284 3.4 81.0 1.0 C24 A:4T6601 3.6 53.6 1.0 C23 A:4T6601 3.6 51.5 1.0 C3 A:4T6601 4.0 41.8 1.0 C1 A:4T6601 4.0 47.5 1.0 CD A:LYS299 4.2 89.6 1.0 O A:HOH727 4.3 48.8 1.0 CG1 A:VAL284 4.3 80.8 1.0 CB A:VAL284 4.4 82.3 1.0 CE A:LYS299 4.5 97.0 1.0 C27 A:4T6601 4.5 41.4 1.0 N8 A:4T6601 4.5 55.8 1.0 CG A:LYS299 4.5 81.5 1.0 C2 A:4T6601 4.6 44.6 1.0 C22 A:4T6601 4.6 53.2 1.0 C17 A:4T6601 4.6 48.4 1.0 N28 A:4T6601 4.9 39.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of P21-Activated Kinase 1 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 2 of Crystal Structure of P21-Activated Kinase 1 in Complex with An Inhibitor Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:54.2 occ:1.00 CL1 B:4T6601 0.0 54.2 1.0 C5 B:4T6601 1.7 48.3 1.0 C6 B:4T6601 2.7 47.0 1.0 C4 B:4T6601 2.8 48.4 1.0 C7 B:4T6601 3.0 46.8 1.0 N26 B:4T6601 3.3 52.0 1.0 C23 B:4T6601 3.5 42.2 1.0 CG2 B:VAL284 3.9 48.0 1.0 C1 B:4T6601 4.0 46.1 1.0 CG1 B:VAL284 4.0 47.3 1.0 CB B:VAL284 4.1 48.5 1.0 C3 B:4T6601 4.1 45.9 1.0 C24 B:4T6601 4.3 43.8 1.0 N8 B:4T6601 4.4 47.8 1.0 CA B:GLY277 4.5 56.7 1.0 C27 B:4T6601 4.5 51.7 1.0 C2 B:4T6601 4.6 44.8 1.0 O B:HOH836 4.6 75.1 1.0 C22 B:4T6601 4.8 40.8 1.0 C17 B:4T6601 4.8 36.1 1.0 CD1 B:ILE276 5.0 41.8 1.0 N28 B:4T6601 5.0 47.0 1.0 N B:GLY277 5.0 54.9 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