Chlorine in PDB 4cqg: The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor

All present enzymatic activity of The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor:
2.7.10.2; 2.7.11.1;

The structure of The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor, PDB code: 4cqg was solved by Y.S.Cho, Y.J.Kang, H.S.Cho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.61 / 2.57
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	35.960, 75.760, 128.120, 90.00, 90.00, 90.00
R / Rfree (%)	20.436 / 25.128

The binding sites of Chlorine atom in the The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor (pdb code 4cqg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor, PDB code: 4cqg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1332 b:36.3 occ:1.00 CL4 A:OT51332 0.0 36.3 1.0 C23 A:OT51332 1.7 34.1 1.0 C22 A:OT51332 2.7 31.5 1.0 C25 A:OT51332 2.7 33.4 1.0 O29 A:OT51332 3.0 35.1 1.0 C33 A:OT51332 3.8 52.7 1.0 OD2 A:ASP150 3.8 43.5 1.0 CE A:LYS40 3.8 36.8 1.0 NZ A:LYS40 3.9 37.1 1.0 C04 A:OT51332 4.0 43.3 1.0 C26 A:OT51332 4.0 33.7 1.0 C21 A:OT51332 4.0 31.1 1.0 CD A:LYS40 4.1 35.7 1.0 CG A:ASP150 4.3 38.7 1.0 CG2 A:VAL25 4.4 34.3 1.0 CD1 A:ILE149 4.4 25.4 1.0 C27 A:OT51332 4.5 32.6 1.0 CG A:LYS40 4.5 33.1 1.0 C09 A:OT51332 4.6 42.2 1.0 OD1 A:ASP150 4.8 38.4 1.0 C03 A:OT51332 4.9 47.9 1.0 C05 A:OT51332 4.9 41.2 1.0 CB A:ASP150 4.9 34.5 1.0 N02 A:OT51332 5.0 50.6 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally-Administrative Melk Selective Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1332 b:33.1 occ:1.00 CL8 A:OT51332 0.0 33.1 1.0 C26 A:OT51332 1.7 33.7 1.0 C25 A:OT51332 2.7 33.4 1.0 C27 A:OT51332 2.7 32.6 1.0 O29 A:OT51332 2.9 35.1 1.0 N A:ASP150 3.6 28.3 1.0 CB A:ILE149 3.9 26.5 1.0 OE2 A:GLU57 3.9 41.5 1.0 C23 A:OT51332 4.0 34.1 1.0 C21 A:OT51332 4.0 31.1 1.0 CA A:ILE149 4.0 24.9 1.0 CD1 A:LEU86 4.1 24.5 1.0 CD1 A:LEU61 4.1 37.4 1.0 CD2 A:LEU86 4.2 26.2 1.0 CG2 A:ILE149 4.3 28.2 1.0 C A:ILE149 4.3 28.0 1.0 CA A:ASP150 4.5 29.7 1.0 C22 A:OT51332 4.5 31.5 1.0 CD2 A:LEU61 4.5 38.5 1.0 CD2 A:PHE151 4.6 32.8 1.0 SG A:CYS70 4.7 25.2 1.0 CB A:CYS70 4.8 24.3 1.0 CG A:LEU86 4.8 24.5 1.0 CG A:LEU61 4.9 35.3 1.0 CE2 A:PHE151 5.0 33.6 1.0

Y.S.Cho, Y.Kang, K.Kim, Y.J.Cha, H.S.Cho. The Crystal Structure of MPK38 in Complex with OTSSP167, An Orally Administrative Melk Selective Inhibitor. Biochem.Biophys.Res.Commun. V. 447 7 2014.
ISSN: ISSN 0006-291X
PubMed: 24657156
DOI: 10.1016/J.BBRC.2014.03.034