Chlorine in PDB 6s69: 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: 6s69 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)	70.90 / 2.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	121.539, 61.665, 80.055, 90.00, 117.66, 90.00
R / Rfree (%)	20 / 25.5

The binding sites of Chlorine atom in the Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor (pdb code 6s69). 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: 6s69:
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:0.70 CL1 B:KX5502 0.0 85.0 0.7 C1 B:KX5502 1.7 73.9 0.7 C B:KX5502 2.7 75.4 0.7 C2 B:KX5502 2.7 74.3 0.7 CB B:TYR382 2.8 62.1 1.0 CL B:KX5502 3.1 0.4 0.7 CG1 B:VAL354 3.3 57.7 1.0 CG B:TYR382 3.8 85.5 1.0 CA B:TYR382 3.8 56.3 1.0 C B:TYR382 3.9 53.9 1.0 C20 B:KX5502 3.9 84.4 0.7 C3 B:KX5502 4.0 75.0 0.7 C5 B:KX5502 4.0 78.1 0.7 O B:TYR382 4.1 49.3 1.0 CG1 B:VAL355 4.1 72.6 1.0 C19 B:KX5502 4.2 84.2 0.7 CD2 B:TYR382 4.3 93.0 1.0 C15 B:KX5502 4.3 89.1 0.7 C4 B:KX5502 4.5 73.9 0.7 N B:LEU383 4.5 52.4 1.0 CB B:VAL354 4.6 54.8 1.0 C14 B:KX5502 4.7 93.4 0.7 CD1 B:TYR382 4.7 87.0 1.0 C18 B:KX5502 4.8 84.0 0.7 C16 B:KX5502 4.9 88.0 0.7 CG2 B:VAL355 5.0 69.3 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:0.4 occ:0.70 CL B:KX5502 0.0 0.4 0.7 C B:KX5502 1.7 75.4 0.7 C1 B:KX5502 2.7 73.9 0.7 C3 B:KX5502 2.7 75.0 0.7 CL1 B:KX5502 3.1 85.0 0.7 CG1 B:VAL347 3.7 45.7 1.0 CE1 B:PHE406 3.8 42.4 1.0 O B:TYR382 3.9 49.3 1.0 C4 B:KX5502 4.0 73.9 0.7 CA B:LEU383 4.0 47.5 1.0 C2 B:KX5502 4.0 74.3 0.7 CB B:PHE386 4.0 41.0 1.0 C B:TYR382 4.0 53.9 1.0 N B:LEU383 4.1 52.4 1.0 CG B:PHE386 4.2 47.5 1.0 CG B:LEU383 4.4 72.0 1.0 C5 B:KX5502 4.5 78.1 0.7 CD2 B:PHE386 4.5 51.1 1.0 CD2 B:LEU383 4.6 70.2 1.0 CB B:LEU383 4.6 56.5 1.0 CD1 B:PHE406 4.7 43.2 1.0 CZ B:PHE406 4.7 41.4 1.0 CB B:TYR382 4.8 62.1 1.0 CD1 B:PHE386 4.8 52.0 1.0 CB B:VAL347 4.9 44.8 1.0 CG1 B:VAL354 5.0 57.7 1.0

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