Fluorine 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
Chlorine	(Cl)	3 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 6 binding sites of Fluorine 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 Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 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 Fluorine with other atoms in the F 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:F404 b:54.1 occ:0.63 F01 A:R1G404 0.0 54.1 0.6 C02 A:R1G404 1.3 55.6 0.6 F03 A:R1G404 2.2 56.5 0.6 F04 A:R1G404 2.2 56.8 0.6 O05 A:R1G404 2.2 52.5 0.6 C06 A:R1G404 2.9 52.5 0.6 OG A:SER144 3.0 54.6 1.0 C07 A:R1G404 3.1 51.2 0.6 N A:SER202 3.5 57.2 1.0 O A:TYR200 3.7 50.0 1.0 CA A:HIS201 3.8 55.1 1.0 ND1 A:HIS201 3.8 70.2 1.0 CB A:SER144 3.9 46.5 1.0 C23 A:R1G404 4.0 51.5 0.6 C A:HIS201 4.1 59.9 1.0 O A:SER202 4.2 65.2 1.0 C08 A:R1G404 4.4 50.1 0.6 CD1 A:ILE161 4.4 58.5 1.0 CA A:SER202 4.5 67.4 1.0 CE1 A:HIS201 4.5 74.0 1.0 C A:TYR200 4.5 52.5 1.0 CG A:HIS201 4.5 71.4 1.0 N A:HIS201 4.6 49.7 1.0 CG2 A:ILE161 4.6 44.4 1.0 C A:SER202 4.7 67.3 1.0 CB A:SER202 4.7 74.4 1.0 CB A:HIS201 4.7 62.0 1.0 CD2 A:TYR209 4.7 59.6 1.0 CE2 A:TYR209 4.9 61.4 1.0

Fluorine binding site 2 out of 6 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 Fluorine with other atoms in the F 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:F404 b:56.5 occ:0.63 F03 A:R1G404 0.0 56.5 0.6 C02 A:R1G404 1.3 55.6 0.6 F04 A:R1G404 2.1 56.8 0.6 F01 A:R1G404 2.2 54.1 0.6 O05 A:R1G404 2.2 52.5 0.6 C06 A:R1G404 2.8 52.5 0.6 C23 A:R1G404 3.1 51.5 0.6 CD2 A:TYR209 3.2 59.6 1.0 CD1 A:ILE161 3.6 58.5 1.0 C07 A:R1G404 3.7 51.2 0.6 CB A:CYS146 3.8 35.6 1.0 CG A:TYR209 3.9 55.2 1.0 CE2 A:TYR209 3.9 61.4 1.0 CB A:TYR209 4.0 50.0 1.0 CG1 A:ILE161 4.2 49.2 1.0 C22 A:R1G404 4.3 49.0 0.6 CA A:ALA206 4.6 64.9 1.0 OG A:SER144 4.6 54.6 1.0 N A:CYS146 4.6 31.6 1.0 C08 A:R1G404 4.7 50.1 0.6 CA A:CYS146 4.7 34.2 1.0 SG A:CYS146 4.7 39.8 1.0 CG2 A:ILE161 4.8 44.4 1.0 O A:SER202 4.9 65.2 1.0 C09 A:R1G404 4.9 50.6 0.6 CD1 A:TYR209 5.0 56.6 1.0

Fluorine binding site 3 out of 6 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 Fluorine with other atoms in the F 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 A:F404 b:56.8 occ:0.63 F04 A:R1G404 0.0 56.8 0.6 C02 A:R1G404 1.3 55.6 0.6 F03 A:R1G404 2.1 56.5 0.6 F01 A:R1G404 2.2 54.1 0.6 O05 A:R1G404 2.2 52.5 0.6 CG2 A:ILE161 3.0 44.4 1.0 OG A:SER144 3.3 54.6 1.0 CD1 A:ILE161 3.3 58.5 1.0 CG1 A:ILE161 3.4 49.2 1.0 C06 A:R1G404 3.5 52.5 0.6 CB A:SER144 3.6 46.5 1.0 CB A:ILE161 3.7 46.0 1.0 C A:MET145 4.0 37.6 1.0 N A:CYS146 4.0 31.6 1.0 CB A:CYS146 4.0 35.6 1.0 N A:MET145 4.0 36.3 1.0 O A:MET145 4.2 37.9 1.0 CA A:CYS146 4.3 34.2 1.0 C23 A:R1G404 4.3 51.5 0.6 ND1 A:HIS201 4.3 70.2 1.0 C07 A:R1G404 4.4 51.2 0.6 CA A:MET145 4.4 31.8 1.0 CA A:ILE161 4.4 36.7 1.0 C A:SER144 4.5 39.2 1.0 CA A:SER144 4.7 39.0 1.0 CE1 A:HIS201 4.8 74.0 1.0

Fluorine binding site 4 out of 6 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 Fluorine with other atoms in the F binding site number 4 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:F403 b:54.8 occ:0.67 F01 B:R1G403 0.0 54.8 0.7 C02 B:R1G403 1.3 53.1 0.7 F04 B:R1G403 2.1 54.6 0.7 F03 B:R1G403 2.2 54.5 0.7 O05 B:R1G403 2.2 48.6 0.7 C06 B:R1G403 2.7 47.2 0.7 C23 B:R1G403 3.1 48.0 0.7 CD2 B:TYR209 3.1 57.4 1.0 CG B:TYR209 3.7 53.5 1.0 C07 B:R1G403 3.7 45.4 0.7 CB B:CYS146 3.7 39.3 1.0 CE2 B:TYR209 3.8 60.4 1.0 CD1 B:ILE161 3.9 68.3 1.0 CB B:TYR209 3.9 50.5 1.0 C22 B:R1G403 4.2 52.3 0.7 CG1 B:ILE161 4.4 66.6 1.0 N B:CYS146 4.5 37.6 1.0 OG B:SER144 4.5 65.7 1.0 CA B:CYS146 4.6 42.6 1.0 CD1 B:TYR209 4.6 48.4 1.0 C08 B:R1G403 4.6 44.6 0.7 CZ B:TYR209 4.7 59.5 1.0 SG B:CYS146 4.7 44.5 1.0 C09 B:R1G403 4.8 48.9 0.7 CG2 B:ILE161 4.9 68.7 1.0 CA B:ALA206 4.9 62.4 1.0

Fluorine binding site 5 out of 6 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 Fluorine with other atoms in the F binding site number 5 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:F403 b:54.5 occ:0.67 F03 B:R1G403 0.0 54.5 0.7 C02 B:R1G403 1.3 53.1 0.7 F04 B:R1G403 2.2 54.6 0.7 F01 B:R1G403 2.2 54.8 0.7 O05 B:R1G403 2.2 48.6 0.7 CG2 B:ILE161 3.1 68.7 1.0 OG B:SER144 3.3 65.7 1.0 C06 B:R1G403 3.5 47.2 0.7 CD1 B:ILE161 3.5 68.3 1.0 CG1 B:ILE161 3.6 66.6 1.0 CB B:SER144 3.6 60.9 1.0 N B:CYS146 3.7 37.6 1.0 C B:MET145 3.7 44.9 1.0 CB B:ILE161 3.8 66.6 1.0 N B:MET145 3.9 48.0 1.0 CB B:CYS146 3.9 39.3 1.0 O B:MET145 4.0 45.7 1.0 CA B:CYS146 4.1 42.6 1.0 C23 B:R1G403 4.2 48.0 0.7 CA B:MET145 4.2 47.9 1.0 C B:SER144 4.3 48.5 1.0 C07 B:R1G403 4.4 45.4 0.7 CA B:ILE161 4.4 56.5 1.0 CD2 B:HIS201 4.5 76.6 1.0 CA B:SER144 4.6 51.6 1.0 O B:SER162 4.9 47.5 1.0

Fluorine binding site 6 out of 6 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 Fluorine with other atoms in the F binding site number 6 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:F403 b:54.6 occ:0.67 F04 B:R1G403 0.0 54.6 0.7 C02 B:R1G403 1.3 53.1 0.7 F01 B:R1G403 2.1 54.8 0.7 F03 B:R1G403 2.2 54.5 0.7 O05 B:R1G403 2.2 48.6 0.7 OG B:SER144 2.8 65.7 1.0 C06 B:R1G403 2.9 47.2 0.7 C07 B:R1G403 3.2 45.4 0.7 N B:SER202 3.6 64.3 1.0 O B:TYR200 3.7 56.9 1.0 CA B:HIS201 3.8 71.6 1.0 CB B:SER144 3.8 60.9 1.0 C23 B:R1G403 4.0 48.0 0.7 CD2 B:HIS201 4.1 76.6 1.0 C B:HIS201 4.2 66.6 1.0 C08 B:R1G403 4.4 44.6 0.7 C B:TYR200 4.5 61.8 1.0 CD1 B:ILE161 4.5 68.3 1.0 N B:HIS201 4.6 71.6 1.0 O B:SER202 4.6 68.5 1.0 CG B:HIS201 4.6 79.7 1.0 CG2 B:ILE161 4.6 68.7 1.0 CA B:SER202 4.6 72.4 1.0 CD2 B:TYR209 4.6 57.4 1.0 CB B:HIS201 4.7 77.0 1.0 CE2 B:TYR209 4.8 60.4 1.0 CB B:SER202 4.8 74.7 1.0 NE2 B:HIS201 4.9 79.1 1.0 C B:SER202 4.9 70.1 1.0 C22 B:R1G403 5.0 52.3 0.7

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.