Chlorine in PDB 6s60: 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: 6s60 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)	70.86 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.780, 61.676, 79.999, 90.00, 117.66, 90.00
R / Rfree (%)	19.1 / 22.8

The binding sites of Chlorine atom in the Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor (pdb code 6s60). 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: 6s60:
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:67.2 occ:1.00 CL1 B:KX8502 0.0 67.2 1.0 C19 B:KX8502 1.7 60.0 1.0 C18 B:KX8502 2.7 60.3 1.0 C20 B:KX8502 2.7 55.9 1.0 CL B:KX8502 3.1 75.3 1.0 CB B:TYR382 3.2 52.5 1.0 C6 B:KX8502 3.8 81.3 1.0 C5 B:KX8502 3.9 79.2 1.0 C17 B:KX8502 4.0 61.3 1.0 C15 B:KX8502 4.0 51.2 1.0 CG B:TYR382 4.0 63.1 1.0 CG1 B:VAL355 4.1 62.1 1.0 C7 B:KX8502 4.1 78.9 1.0 CG2 B:VAL354 4.2 47.3 1.0 CA B:TYR382 4.3 46.3 1.0 C B:TYR382 4.3 43.8 1.0 C4 B:KX8502 4.3 79.6 1.0 O B:TYR382 4.3 39.9 1.0 CD2 B:TYR382 4.4 62.6 1.0 CB B:VAL354 4.5 48.2 1.0 C16 B:KX8502 4.5 53.7 1.0 C2 B:KX8502 4.6 75.4 1.0 C3 B:KX8502 4.6 80.1 1.0 CG2 B:VAL355 4.8 54.5 1.0

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:75.3 occ:1.00 CL B:KX8502 0.0 75.3 1.0 C18 B:KX8502 1.7 60.3 1.0 C19 B:KX8502 2.7 60.0 1.0 C17 B:KX8502 2.7 61.3 1.0 CL1 B:KX8502 3.1 67.2 1.0 O B:TYR382 3.4 39.9 1.0 C B:TYR382 3.7 43.8 1.0 CB B:PHE386 3.8 31.5 1.0 CA B:LEU383 3.9 38.8 1.0 N B:LEU383 4.0 38.8 1.0 C20 B:KX8502 4.0 55.9 1.0 CG1 B:VAL347 4.0 38.5 1.0 C16 B:KX8502 4.0 53.7 1.0 CG B:PHE386 4.2 32.7 1.0 CE1 B:PHE406 4.2 36.4 1.0 CB B:TYR382 4.5 52.5 1.0 C15 B:KX8502 4.5 51.2 1.0 CD1 B:PHE386 4.6 34.9 1.0 CA B:TYR382 4.7 46.3 1.0 CB B:LEU383 4.8 43.9 1.0 CG B:LEU383 4.8 47.6 1.0 CD2 B:PHE386 4.8 33.9 1.0 CG2 B:VAL354 4.8 47.3 1.0 CD2 B:LEU383 4.9 51.4 1.0 CB B:VAL347 5.0 36.2 1.0

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