Chlorine in PDB 5j7s: Crystal Structure of SM1-71 Bound to TAK1-TAB1

All present enzymatic activity of Crystal Structure of SM1-71 Bound to TAK1-TAB1:
2.7.11.25;

The structure of Crystal Structure of SM1-71 Bound to TAK1-TAB1, PDB code: 5j7s was solved by D.Gurbani, K.D.Westover, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.50 / 2.37
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.234, 134.060, 146.814, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 24

The binding sites of Chlorine atom in the Crystal Structure of SM1-71 Bound to TAK1-TAB1 (pdb code 5j7s). 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 SM1-71 Bound to TAK1-TAB1, PDB code: 5j7s:

Chlorine binding site 1 out of 1 in the Crystal Structure of SM1-71 Bound to TAK1-TAB1


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 SM1-71 Bound to TAK1-TAB1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:0.4 occ:1.00 CL19 A:6H3601 0.0 0.4 1.0 C18 A:6H3601 1.8 86.4 1.0 C17 A:6H3601 2.8 90.9 1.0 C20 A:6H3601 2.8 84.8 1.0 HE3 A:MET104 3.0 0.6 1.0 N21 A:6H3601 3.1 88.7 1.0 HB2 A:MET104 3.3 0.3 1.0 SD A:MET104 3.4 0.6 1.0 HG11 A:VAL90 3.4 0.1 1.0 HB3 A:MET104 3.4 0.3 1.0 CE A:MET104 3.5 0.9 1.0 HE1 A:MET104 3.5 0.6 1.0 SG A:CYS174 3.6 93.3 1.0 HD11 A:LEU163 3.6 0.0 1.0 CB A:MET104 3.7 0.6 1.0 HB3 A:ALA61 3.7 0.6 1.0 N16 A:6H3601 4.0 94.8 1.0 N33 A:6H3601 4.0 88.1 1.0 C31 A:6H3601 4.1 0.5 1.0 CG A:MET104 4.2 0.1 1.0 HD12 A:LEU163 4.3 0.0 1.0 O32 A:6H3601 4.3 0.8 1.0 HB1 A:ALA61 4.3 0.6 1.0 HG21 A:VAL90 4.3 94.6 1.0 CD1 A:LEU163 4.3 83.3 1.0 CG1 A:VAL90 4.4 97.6 1.0 HE2 A:MET104 4.4 0.6 1.0 CB A:ALA61 4.4 0.1 1.0 C29 A:6H3601 4.5 94.5 1.0 C15 A:6H3601 4.5 91.8 1.0 C22 A:6H3601 4.5 89.8 1.0 HD13 A:LEU163 4.5 0.0 1.0 O A:GLU105 4.6 0.9 1.0 HG11 A:VAL50 4.6 0.6 1.0 HB2 A:ALA61 4.7 0.6 1.0 HG2 A:MET104 4.8 0.3 1.0 HG12 A:VAL90 4.8 0.1 1.0 HG13 A:VAL90 4.8 0.1 1.0 HG3 A:MET104 4.8 0.3 1.0 C30 A:6H3601 4.9 96.8 1.0 N28 A:6H3601 4.9 88.7 1.0 HG13 A:VAL50 5.0 0.6 1.0

L.Tan, D.Gurbani, E.L.Weisberg, J.C.Hunter, L.Li, D.S.Jones, S.B.Ficarro, S.Mowafy, C.P.Tam, S.Rao, G.Du, J.D.Griffin, P.K.Sorger, J.A.Marto, K.D.Westover, N.S.Gray. Structure-Guided Development of Covalent TAK1 Inhibitors. Bioorg. Med. Chem. V. 25 838 2017.
ISSN: ESSN 1464-3391
PubMed: 28011204
DOI: 10.1016/J.BMC.2016.11.035