Chlorine in PDB 9d02: Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) Methyl]Piperazine

The structure of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) Methyl]Piperazine, PDB code: 9d02 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)	49.71 / 2.15
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	60.43, 60.43, 317.71, 90, 90, 120
R / Rfree (%)	15.7 / 19.5

The structure of Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) Methyl]Piperazine also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) Methyl]Piperazine (pdb code 9d02). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) Methyl]Piperazine, PDB code: 9d02:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) 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 SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) Methyl]Piperazine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:48.2 occ:1.00 NH1 A:ARG30 3.0 36.4 1.0 N A:HIS27 3.2 43.2 1.0 CD A:ARG30 3.5 34.8 1.0 CD B:PRO310 3.7 41.7 1.0 CA A:LYS26 3.8 35.3 1.0 CB B:PRO310 3.9 37.1 1.0 CB A:HIS27 3.9 43.1 1.0 CG B:PRO310 3.9 45.9 1.0 C A:LYS26 4.0 39.5 1.0 CZ A:ARG30 4.0 37.1 1.0 CB A:LYS26 4.1 37.9 1.0 CA A:HIS27 4.1 41.1 1.0 NE A:ARG30 4.2 37.2 1.0 N B:PRO310 4.3 42.4 1.0 CA B:PRO310 4.6 36.5 1.0 CG A:ARG30 4.6 29.8 1.0 CB A:ARG30 4.7 33.8 1.0 NH2 B:ARG307 4.7 108.7 1.0 NE B:ARG307 4.7 108.0 1.0

Chlorine binding site 2 out of 2 in the Co-Crystal Structure of Circularly Permuted Human Taspase-1 Bound to Ligand SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) 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 SMDC1014883 (2R)-4-(Ethenesulfonyl)-1-{[3-Fluoro-4- (Trifluoromethoxy)Phenyl]Methyl}-2-[(Prop-2-Yn-1-Yloxy) Methyl]Piperazine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:46.2 occ:1.00 N B:HIS27 3.1 38.0 1.0 NH2 B:ARG30 3.1 40.0 1.0 O B:HOH577 3.3 50.7 1.0 CD B:ARG30 3.6 45.1 1.0 CB B:HIS27 3.7 39.1 1.0 CD A:PRO310 3.8 48.7 1.0 CA B:LYS26 3.8 35.8 1.0 C B:LYS26 4.0 36.7 1.0 CB A:PRO310 4.0 46.5 1.0 CA B:HIS27 4.0 41.0 1.0 CG A:PRO310 4.1 45.5 1.0 CZ B:ARG30 4.2 47.5 1.0 CB B:LYS26 4.2 34.0 1.0 NE B:ARG30 4.3 45.0 1.0 N A:PRO310 4.4 44.0 1.0 CB B:ARG30 4.6 35.6 1.0 CG B:ARG30 4.6 34.8 1.0 CA A:PRO310 4.6 46.0 1.0 O B:HOH559 4.7 55.1 1.0 O A:ILE308 4.8 88.7 1.0 O B:HIS27 4.9 34.3 1.0 C B:HIS27 5.0 35.9 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.