Chlorine in PDB 6s64: Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor

The structure of Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor, PDB code: 6s64 was solved by M.Sturbaut, F.Allemand, J.F.Guichou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.26 / 2.22
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.690, 61.655, 80.240, 90.00, 117.36, 90.00
R / Rfree (%)	20.3 / 25.9

The binding sites of Chlorine atom in the Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor (pdb code 6s64). 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 HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor, PDB code: 6s64:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor


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 HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:89.6 occ:0.80 CL1 B:KXE502 0.0 89.6 0.8 C18 B:KXE502 1.7 81.3 0.8 C17 B:KXE502 2.7 83.2 0.8 C19 B:KXE502 2.7 83.4 0.8 CB B:TYR382 3.0 70.0 1.0 CL B:KXE502 3.1 0.2 0.8 CG2 B:VAL354 3.5 61.0 1.0 C6 B:KXE502 3.8 87.8 0.8 CG B:TYR382 3.9 87.8 1.0 CG2 B:VAL355 3.9 80.8 1.0 C16 B:KXE502 4.0 85.6 0.8 C14 B:KXE502 4.0 83.4 0.8 C5 B:KXE502 4.0 86.5 0.8 CA B:TYR382 4.1 60.0 1.0 C7 B:KXE502 4.2 90.1 0.8 C B:TYR382 4.2 61.2 1.0 CD2 B:TYR382 4.3 85.8 1.0 O B:TYR382 4.4 58.1 1.0 C15 B:KXE502 4.5 83.2 0.8 C4 B:KXE502 4.5 89.6 0.8 CB B:VAL355 4.6 76.7 1.0 CB B:VAL354 4.7 59.1 1.0 N B:LEU383 4.7 54.6 1.0 C2 B:KXE502 4.7 91.0 0.8 CD1 B:TYR382 4.8 90.2 1.0 C3 B:KXE502 4.9 90.9 0.8

Chlorine binding site 2 out of 2 in the Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor


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 HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:0.2 occ:0.80 CL B:KXE502 0.0 0.2 0.8 C17 B:KXE502 1.7 83.2 0.8 C18 B:KXE502 2.7 81.3 0.8 C16 B:KXE502 2.7 85.6 0.8 CL1 B:KXE502 3.1 89.6 0.8 O B:TYR382 3.6 58.1 1.0 N B:LEU383 3.7 54.6 1.0 C B:TYR382 3.8 61.2 1.0 CA B:LEU383 3.8 52.5 1.0 CB B:PHE386 3.9 45.5 1.0 C19 B:KXE502 4.0 83.4 0.8 C15 B:KXE502 4.0 83.2 0.8 CG1 B:VAL347 4.0 54.1 1.0 CG B:PHE386 4.3 51.8 1.0 CE1 B:PHE406 4.3 56.8 1.0 CG B:LEU383 4.4 72.1 1.0 CB B:TYR382 4.5 70.0 1.0 CD2 B:LEU383 4.5 72.4 1.0 C14 B:KXE502 4.5 83.4 0.8 CB B:LEU383 4.6 60.7 1.0 CA B:TYR382 4.7 60.0 1.0 CD2 B:PHE386 4.7 56.0 1.0 CG2 B:VAL354 4.7 61.0 1.0 CD1 B:PHE386 4.8 55.2 1.0 CB B:VAL347 5.0 51.8 1.0 CZ B:PHE406 5.0 50.6 1.0

M.Sturbaut, F.Allemand, J.F.Guichou. Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor To Be Published.