Chlorine in PDB 3uxd: Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt)

The structure of Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt), PDB code: 3uxd was solved by O.Khersonsky, G.Kiss, D.Roethlisberger, O.Dym, S.Albeck, K.N.Houk, D.Baker, D.S.Tawfik, Israel Structural Proteomics Center (Ispc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.08 / 1.80
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	62.127, 62.127, 120.128, 90.00, 90.00, 120.00
R / Rfree (%)	17.5 / 23.3

The binding sites of Chlorine atom in the Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt) (pdb code 3uxd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt), PDB code: 3uxd:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl291 b:56.0 occ:0.80 CLA A:0CU291 0.0 56.0 0.8 CAH A:0CU291 1.7 47.7 0.8 CAC A:0CU291 2.6 47.9 0.8 CAD A:0CU291 2.6 44.8 0.8 CD2 A:LEU108 3.3 20.0 1.0 CB A:TRP110 3.5 18.2 1.0 CA A:TRP110 3.6 18.2 1.0 CA A:GLY131 3.6 17.7 1.0 CG A:TRP110 3.6 23.1 1.0 N A:GLY131 3.8 17.4 1.0 CAJ A:0CU291 3.9 44.3 0.8 CAI A:0CU291 3.9 46.4 0.8 CD1 A:TRP110 4.0 23.9 1.0 O A:MET109 4.2 18.4 1.0 O A:HOH332 4.2 27.6 1.0 CD2 A:TRP110 4.3 26.2 1.0 CAK A:0CU291 4.4 44.4 0.8 CG A:LEU108 4.4 20.0 1.0 CG2 A:VAL159 4.4 16.8 1.0 N A:TRP110 4.4 17.1 1.0 C A:GLY131 4.5 17.8 1.0 CD1 A:LEU108 4.6 22.7 1.0 C A:MET109 4.6 17.7 1.0 CD1 A:ILE178 4.6 16.7 1.0 C A:TRP110 4.7 17.3 1.0 NE1 A:TRP110 4.8 26.8 1.0 N A:ASP111 4.8 17.1 1.0 CE3 A:TRP110 4.9 28.1 1.0 CE2 A:TRP110 4.9 26.2 1.0 CG1 A:VAL81 4.9 18.6 1.0 O A:GLY131 4.9 18.8 1.0 C A:VAL130 5.0 17.4 1.0

Chlorine binding site 2 out of 4 in the Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl291 b:47.5 occ:0.80 CLB A:0CU291 0.0 47.5 0.8 CAI A:0CU291 1.7 46.4 0.8 CAC A:0CU291 2.7 47.9 0.8 CAK A:0CU291 2.7 44.4 0.8 NAG A:0CU291 3.2 43.2 0.8 CD1 A:ILE133 3.6 16.7 1.0 NE1 A:TRP110 3.6 26.8 1.0 CZ2 A:TRP110 3.6 26.4 1.0 CE2 A:TRP110 3.7 26.2 1.0 CG1 A:ILE133 3.9 13.7 1.0 CAH A:0CU291 4.0 47.7 0.8 CAJ A:0CU291 4.0 44.3 0.8 CG1 A:VAL159 4.0 13.2 1.0 CD1 A:LEU184 4.1 26.4 1.0 CD2 A:LEU184 4.2 30.4 1.0 NAE A:0CU291 4.4 43.9 0.8 CD1 A:TRP110 4.5 23.9 1.0 CG A:LEU184 4.5 25.0 1.0 CAD A:0CU291 4.5 44.8 0.8 CH2 A:TRP110 4.6 29.3 1.0 CB A:VAL159 4.7 14.3 1.0 CD2 A:TRP110 4.7 26.2 1.0 CG2 A:VAL159 4.7 16.8 1.0 CG2 A:ILE133 4.8 15.8 1.0 NAF A:0CU291 4.8 43.6 0.8 CB A:ILE133 5.0 15.3 1.0

Chlorine binding site 3 out of 4 in the Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl291 b:53.1 occ:0.80 CLA B:0CU291 0.0 53.1 0.8 CAH B:0CU291 1.7 45.6 0.8 CAC B:0CU291 2.6 46.2 0.8 CAD B:0CU291 2.7 44.0 0.8 CA B:GLY131 3.3 18.1 1.0 CB B:TRP110 3.5 18.9 1.0 CG B:TRP110 3.6 23.6 1.0 CA B:TRP110 3.6 18.6 1.0 N B:GLY131 3.7 17.7 1.0 CD1 B:TRP110 3.8 24.2 1.0 CD2 B:LEU108 3.8 19.5 1.0 CAI B:0CU291 3.9 46.1 0.8 CAJ B:0CU291 3.9 45.0 0.8 C B:GLY131 4.1 17.3 1.0 CG2 B:VAL159 4.2 17.0 1.0 O B:MET109 4.3 18.0 1.0 CD2 B:TRP110 4.3 26.6 1.0 O B:GLY131 4.4 19.0 1.0 CAK B:0CU291 4.4 45.6 0.8 C B:TRP110 4.5 17.7 1.0 NE1 B:TRP110 4.5 28.7 1.0 N B:ASP111 4.6 17.3 1.0 N B:TRP110 4.6 17.2 1.0 O B:ASP111 4.7 18.2 1.0 C B:MET109 4.8 17.4 1.0 O B:HOH282 4.8 19.1 1.0 CE2 B:TRP110 4.8 27.5 1.0 CG B:LEU108 4.9 18.4 1.0 C B:VAL130 4.9 17.9 1.0 CD1 B:ILE178 5.0 17.7 1.0 N B:LEU132 5.0 16.2 1.0

Chlorine binding site 4 out of 4 in the Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Designed Protein KE59 R1 7/10H with Dichlorobenzotriazole (Dbt) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl291 b:46.2 occ:0.80 CLB B:0CU291 0.0 46.2 0.8 CAI B:0CU291 1.7 46.1 0.8 CAC B:0CU291 2.7 46.2 0.8 CAK B:0CU291 2.8 45.6 0.8 NAG B:0CU291 3.3 43.9 0.8 CD1 B:ILE133 3.7 15.5 1.0 CZ2 B:TRP110 3.8 28.2 1.0 CG1 B:VAL159 3.8 14.4 1.0 CD1 B:LEU184 3.9 26.9 1.0 NE1 B:TRP110 3.9 28.7 1.0 CE2 B:TRP110 3.9 27.5 1.0 CG1 B:ILE133 4.0 14.3 1.0 CD2 B:LEU184 4.0 31.5 1.0 CAH B:0CU291 4.0 45.6 0.8 CAJ B:0CU291 4.1 45.0 0.8 CG B:LEU184 4.3 25.7 1.0 NAE B:0CU291 4.5 45.4 0.8 CAD B:0CU291 4.6 44.0 0.8 CH2 B:TRP110 4.6 29.6 1.0 CB B:VAL159 4.7 14.8 1.0 CG2 B:ILE133 4.7 16.3 1.0 CD1 B:TRP110 4.8 24.2 1.0 CG2 B:VAL159 4.8 17.0 1.0 NAF B:0CU291 4.9 45.2 0.8 CD2 B:TRP110 4.9 26.6 1.0 CB B:ILE133 4.9 16.0 1.0

O.Khersonsky, G.Kiss, D.Rothlisberger, O.Dym, S.Albeck, K.N.Houk, D.Baker, D.S.Tawfik. Bridging the Gaps in Design Methodologies By Evolutionary Optimization of the Stability and Proficiency of Designed Kemp Eliminase KE59. Proc.Natl.Acad.Sci.Usa V. 109 10358 2012.
ISSN: ISSN 0027-8424
PubMed: 22685214
DOI: 10.1073/PNAS.1121063109