Chlorine in PDB 6s6j: 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: 6s6j 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)	71.20 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.670, 61.594, 80.126, 90.00, 117.31, 90.00
R / Rfree (%)	21 / 23.1

The binding sites of Chlorine atom in the Crystal Structure of HTEAD2 in Complex with A Trisubstituted Pyrazole Inhibitor (pdb code 6s6j). 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: 6s6j:
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:81.9 occ:0.90 CL1 B:KXH502 0.0 81.9 0.9 C13 B:KXH502 1.7 75.9 0.9 C14 B:KXH502 2.7 79.3 0.9 C12 B:KXH502 2.7 79.7 0.9 CL B:KXH502 3.2 86.9 0.9 O B:TYR382 3.7 55.4 1.0 C B:TYR382 3.9 59.3 1.0 CB B:PHE386 3.9 45.9 1.0 CA B:LEU383 4.0 53.8 1.0 C15 B:KXH502 4.0 76.5 0.9 C11 B:KXH502 4.0 79.3 0.9 CG1 B:VAL347 4.0 51.5 1.0 N B:LEU383 4.0 55.6 1.0 CE1 B:PHE406 4.1 51.4 1.0 CG B:PHE386 4.2 48.0 1.0 C10 B:KXH502 4.5 77.8 0.9 CG B:LEU383 4.5 64.5 1.0 CB B:LEU383 4.6 59.6 1.0 CB B:TYR382 4.6 65.2 1.0 CD2 B:PHE386 4.6 49.3 1.0 CD2 B:LEU383 4.7 66.7 1.0 CG2 B:VAL354 4.7 63.0 1.0 CD1 B:PHE386 4.8 50.2 1.0 O B:HOH617 4.8 72.1 1.0 CA B:TYR382 4.9 61.4 1.0 CD1 B:PHE406 5.0 51.3 1.0 CZ B:PHE406 5.0 48.2 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:86.9 occ:0.90 CL B:KXH502 0.0 86.9 0.9 C12 B:KXH502 1.7 79.7 0.9 C11 B:KXH502 2.7 79.3 0.9 C13 B:KXH502 2.7 75.9 0.9 CL1 B:KXH502 3.2 81.9 0.9 CB B:TYR382 3.2 65.2 1.0 CG2 B:VAL354 3.8 63.0 1.0 C10 B:KXH502 4.0 77.8 0.9 C14 B:KXH502 4.0 79.3 0.9 CG1 B:VAL355 4.0 71.0 1.0 CG B:TYR382 4.0 72.0 1.0 O B:HOH617 4.1 72.1 1.0 CD2 B:TYR382 4.2 76.6 1.0 CA B:TYR382 4.3 61.4 1.0 CB B:VAL354 4.4 62.0 1.0 C B:TYR382 4.4 59.3 1.0 C15 B:KXH502 4.5 76.5 0.9 O B:TYR382 4.6 55.4 1.0 CG2 B:VAL355 4.8 72.1 1.0 O B:VAL354 4.9 63.8 1.0

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