Chlorine in PDB 9d03: Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine

The structure of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine, PDB code: 9d03 was solved by S.L.Delker, T.E.Edwards, J.Abendroth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.83 / 2.45
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	60.33, 60.33, 316.67, 90, 90, 120
R / Rfree (%)	15.9 / 20.1

The structure of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Fluorine	(F)	8 atoms

The binding sites of Chlorine atom in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine (pdb code 9d03). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine, PDB code: 9d03:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:46.8 occ:0.83 NH1 A:ARG30 3.0 52.3 1.0 N A:HIS27 3.2 40.5 1.0 CB A:HIS27 3.7 42.9 1.0 CB B:PRO310 3.7 48.3 1.0 CD A:ARG30 3.8 47.6 1.0 CD B:PRO310 3.8 39.6 1.0 CG B:PRO310 3.9 42.0 1.0 CA A:LYS26 4.0 36.0 1.0 CA A:HIS27 4.0 43.4 1.0 C A:LYS26 4.1 40.4 1.0 CZ A:ARG30 4.1 51.3 1.0 N B:PRO310 4.2 46.1 1.0 CB A:LYS26 4.2 32.8 1.0 CA B:PRO310 4.4 44.5 1.0 NE A:ARG30 4.4 52.8 1.0 CG A:ARG30 4.5 37.3 1.0 CB A:ARG30 4.6 37.4 1.0 O B:ILE308 4.7 68.9 1.0 O A:HIS27 4.9 49.6 1.0 C A:HIS27 5.0 44.3 1.0

Chlorine binding site 2 out of 3 in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:54.6 occ:1.00 N B:GLU316 3.3 37.1 1.0 N A:GLU316 3.3 43.2 1.0 O B:HOH530 3.6 43.2 1.0 CA B:GLY315 3.7 33.2 1.0 CA A:GLY315 3.8 39.3 1.0 CB A:GLU316 4.0 56.9 1.0 C B:GLY315 4.0 39.0 1.0 CB B:GLU316 4.0 56.2 1.0 C A:GLY315 4.1 41.7 1.0 CA A:GLU316 4.3 46.1 1.0 CA B:GLU316 4.3 43.0 1.0 CG B:GLU316 4.7 76.0 1.0 N B:GLY315 4.8 37.8 1.0 N A:GLY315 4.9 40.6 1.0

Chlorine binding site 3 out of 3 in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:51.8 occ:1.00 N B:HIS27 3.1 38.9 1.0 NH2 B:ARG30 3.1 48.1 1.0 CB B:HIS27 3.7 42.9 1.0 CD A:PRO310 3.7 45.9 1.0 CD B:ARG30 3.8 38.9 1.0 CA B:LYS26 3.9 34.0 1.0 CB A:PRO310 3.9 42.8 1.0 CG A:PRO310 3.9 44.3 1.0 C B:LYS26 4.0 42.8 1.0 CA B:HIS27 4.0 36.9 1.0 N A:PRO310 4.2 48.8 1.0 CB B:LYS26 4.2 34.8 1.0 CZ B:ARG30 4.2 46.4 1.0 O A:ILE308 4.3 63.7 1.0 NE B:ARG30 4.5 40.6 1.0 CA A:PRO310 4.5 45.1 1.0 CG B:ARG30 4.6 35.7 1.0 CB B:ARG30 4.7 31.6 1.0 CD2 B:LEU23 4.7 55.5 1.0 C A:PRO309 4.9 53.8 1.0 O B:HIS27 4.9 37.6 1.0 O A:HOH516 5.0 51.0 1.0 C B:HIS27 5.0 39.7 1.0

S.L.Delker, T.E.Edwards, J.Abendroth. Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014689 1-(Ethenesulfonyl)-4-{[3-Fluoro-4-(Trifluoromethoxy) Phenyl]Methyl}Piperazine To Be Published.