Chlorine in PDB 6s66: 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: 6s66 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)	71.06 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.037, 61.569, 80.021, 90.00, 117.38, 90.00
R / Rfree (%)	20.2 / 26.2

The binding sites of Chlorine atom in the Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor (pdb code 6s66). 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: 6s66:
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:85.0 occ:0.80 CL1 B:KWW502 0.0 85.0 0.8 C17 B:KWW502 1.7 78.4 0.8 C16 B:KWW502 2.7 76.9 0.8 C18 B:KWW502 2.7 80.2 0.8 CB B:TYR382 2.9 58.6 1.0 CL B:KWW502 3.1 88.7 0.8 CG B:TYR382 3.8 77.4 1.0 C4 B:KWW502 3.9 79.7 0.8 CG2 B:VAL354 3.9 54.9 1.0 CG1 B:VAL355 3.9 58.8 1.0 CA B:TYR382 4.0 51.0 1.0 C15 B:KWW502 4.0 76.4 0.8 C13 B:KWW502 4.0 79.6 0.8 C3 B:KWW502 4.0 83.7 0.8 C5 B:KWW502 4.1 74.2 0.8 C B:TYR382 4.2 50.9 1.0 CD2 B:TYR382 4.3 78.3 1.0 O B:TYR382 4.3 47.3 1.0 C2 B:KWW502 4.4 86.8 0.8 C14 B:KWW502 4.5 74.7 0.8 CB B:VAL354 4.5 51.4 1.0 C6 B:KWW502 4.5 77.8 0.8 C7 B:KWW502 4.7 81.0 0.8 CD1 B:TYR382 4.7 76.2 1.0 N B:LEU383 4.8 45.5 1.0 CG2 B:VAL355 4.8 58.8 1.0 O B:VAL354 4.9 56.1 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:88.7 occ:0.80 CL B:KWW502 0.0 88.7 0.8 C16 B:KWW502 1.7 76.9 0.8 C17 B:KWW502 2.7 78.4 0.8 C15 B:KWW502 2.7 76.4 0.8 CL1 B:KWW502 3.1 85.0 0.8 O B:TYR382 3.7 47.3 1.0 CG1 B:VAL347 3.8 45.9 1.0 C B:TYR382 3.8 50.9 1.0 N B:LEU383 3.9 45.5 1.0 CB B:PHE386 4.0 39.8 1.0 CA B:LEU383 4.0 46.2 1.0 C18 B:KWW502 4.0 80.2 0.8 C14 B:KWW502 4.0 74.7 0.8 CE2 B:PHE406 4.1 48.3 1.0 CG B:PHE386 4.3 44.5 1.0 CB B:TYR382 4.5 58.6 1.0 C13 B:KWW502 4.5 79.6 0.8 CG2 B:VAL354 4.6 54.9 1.0 CG B:LEU383 4.7 59.8 1.0 CA B:TYR382 4.7 51.0 1.0 CB B:LEU383 4.7 52.9 1.0 CD2 B:PHE386 4.7 43.6 1.0 CD1 B:PHE386 4.8 44.1 1.0 CB B:VAL347 4.8 41.0 1.0 CD2 B:LEU383 4.9 65.3 1.0 CD2 B:PHE406 4.9 50.4 1.0 CZ B:PHE406 4.9 45.1 1.0

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