Chlorine in PDB 9d04: Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy) Phenyl]Methyl}Piperazine

The structure of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy) Phenyl]Methyl}Piperazine, PDB code: 9d04 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)	30.14 / 2.10
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	60.28, 60.28, 318.13, 90, 90, 120
R / Rfree (%)	15.3 / 19.8

The structure of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy) Phenyl]Methyl}Piperazine also contains other interesting chemical elements:

Sodium	(Na)	2 atoms
Fluorine	(F)	6 atoms

The binding sites of Chlorine atom in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy) Phenyl]Methyl}Piperazine (pdb code 9d04). 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 SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy) Phenyl]Methyl}Piperazine, PDB code: 9d04:
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 SMDC994967 1-(Ethenesulfonyl)-4-{[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 SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy) Phenyl]Methyl}Piperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:39.3 occ:0.86 NH1 A:ARG30 3.0 29.6 1.0 N A:HIS27 3.1 31.7 1.0 O B:HOH608 3.2 38.3 1.0 CD A:ARG30 3.6 31.3 1.0 CA A:LYS26 3.8 32.0 1.0 CB A:HIS27 3.8 34.4 1.0 CD B:PRO310 3.8 35.8 1.0 C A:LYS26 3.9 34.1 1.0 CG B:PRO310 4.0 37.4 1.0 CA A:HIS27 4.0 32.6 1.0 CZ A:ARG30 4.1 33.3 1.0 CB B:PRO310 4.1 29.1 1.0 CB A:LYS26 4.1 29.8 1.0 NE A:ARG30 4.3 35.4 1.0 N B:PRO310 4.5 34.5 1.0 CG A:ARG30 4.7 26.6 1.0 NH1 B:ARG307 4.7 69.4 1.0 CB A:ARG30 4.7 28.9 1.0 CA B:PRO310 4.8 31.6 1.0 O A:LEU25 4.9 34.3 1.0 O A:HIS27 5.0 30.0 1.0 CD B:ARG307 5.0 66.0 1.0

Chlorine binding site 2 out of 3 in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC994967 1-(Ethenesulfonyl)-4-{[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 SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy) Phenyl]Methyl}Piperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:49.2 occ:0.84 NZ A:LYS210 2.7 68.4 1.0 N A:ILE161 3.2 40.3 1.0 CA A:HIS160 3.8 42.8 1.0 C A:HIS160 3.9 42.4 1.0 CB A:ILE161 4.0 46.0 1.0 CE A:LYS210 4.0 61.9 1.0 CA A:ILE161 4.1 36.7 1.0 CD A:LYS210 4.2 55.5 1.0 ND1 A:HIS160 4.3 43.8 1.0 CG1 A:ILE161 4.4 49.2 1.0 O A:ILE161 4.5 39.0 1.0 O A:THR159 4.6 40.7 1.0 N A:HIS160 4.7 44.3 1.0 C A:ILE161 4.8 40.3 1.0 CB A:HIS160 4.8 42.1 1.0 CG A:HIS160 4.8 43.4 1.0

Chlorine binding site 3 out of 3 in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC994967 1-(Ethenesulfonyl)-4-{[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 SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy) Phenyl]Methyl}Piperazine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:28.1 occ:0.73 N B:HIS27 3.1 32.1 1.0 O B:HOH605 3.2 41.1 1.0 NH2 B:ARG30 3.2 26.9 1.0 O A:HOH626 3.2 50.7 1.0 CD B:ARG30 3.6 35.5 1.0 CB B:HIS27 3.7 32.3 1.0 CA B:LYS26 3.8 27.3 1.0 CD A:PRO310 3.8 39.5 1.0 C B:LYS26 3.9 30.6 1.0 CG A:PRO310 4.0 37.6 1.0 CA B:HIS27 4.0 34.2 1.0 CB B:LYS26 4.0 24.9 1.0 CB A:PRO310 4.0 33.2 1.0 CZ B:ARG30 4.2 30.4 1.0 NE B:ARG30 4.3 35.0 1.0 N A:PRO310 4.4 36.2 1.0 CB B:ARG30 4.5 25.3 1.0 CG B:ARG30 4.6 25.7 1.0 CA A:PRO310 4.7 37.8 1.0 O A:ILE308 4.7 60.8 1.0 O B:HOH583 4.8 43.0 1.0 O B:HIS27 4.8 31.6 1.0 C B:HIS27 4.9 33.0 1.0

S.L.Delker, T.E.Edwards, J.Abendroth. Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC994967 1-(Ethenesulfonyl)-4-{[4- (Trifluoromethoxy)Phenyl]Methyl}Piperazine To Be Published.