Bromine in PDB 4jxi: Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184

The structure of Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184, PDB code: 4jxi was solved by A.Kuzin, M.D.Smith, F.Richter, S.Lew, R.Seetharaman, C.Bryan, Z.Lech, G.Kiss, R.Moretti, M.Maglaqui, R.Xiao, E.Kohan, M.Smith, J.K.Everett, R.Nguyen, V.Pande, D.Hilvert, G.Kornhaber, D.Baker, G.T.Montelione, J.F.Hunt, L.Tong, Northeast Structural Genomics Consortium (Nesg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.82 / 2.29
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.201, 90.122, 137.349, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 23.2

The binding sites of Bromine atom in the Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184 (pdb code 4jxi). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 5 binding sites of Bromine where determined in the Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184, PDB code: 4jxi:
Jump to Bromine binding site number: 1; 2; 3; 4; 5;

Bromine binding site 1 out of 5 in the Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:49.3 occ:1.00 N A:TRP46 3.6 10.3 1.0 CA A:GLY15 3.7 17.2 1.0 C A:GLY15 3.7 16.9 1.0 CB A:TRP46 3.8 15.2 1.0 O A:GLY15 3.9 18.2 1.0 N A:GLY15 4.0 19.2 1.0 CD1 A:TRP14 4.1 19.9 1.0 N A:GLY16 4.1 14.5 1.0 CA A:TRP46 4.3 10.1 1.0 C A:GLY45 4.4 10.6 1.0 CA A:GLY45 4.4 10.8 1.0 NE1 A:TRP14 4.9 22.2 1.0 C A:TRP14 4.9 12.4 1.0 O B:HOH659 4.9 17.4 1.0 CA A:GLY16 5.0 14.8 1.0

Bromine binding site 2 out of 5 in the Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:66.1 occ:1.00 N A:TRP142 3.5 16.6 1.0 N A:ASP143 3.5 16.9 1.0 CG A:ASP143 3.7 32.4 1.0 CB A:TRP142 3.7 15.7 1.0 OD2 A:ASP143 3.8 36.7 1.0 CD2 A:LEU273 3.9 16.8 1.0 OD1 A:ASP143 3.9 34.6 1.0 CB A:THR141 3.9 19.6 1.0 CA A:TRP142 4.0 16.0 1.0 CD1 A:TRP142 4.0 15.8 1.0 CD A:PRO274 4.1 22.1 1.0 CB A:ASP143 4.2 26.1 1.0 C A:TRP142 4.2 17.9 1.0 OG1 A:THR141 4.3 20.4 1.0 CG A:TRP142 4.3 15.4 1.0 O A:MSE272 4.3 23.3 1.0 CA A:LEU273 4.4 21.0 1.0 C A:THR141 4.4 19.8 1.0 CA A:ASP143 4.4 23.1 1.0 CA A:THR141 4.6 18.2 1.0 CG A:LEU273 4.8 20.6 1.0 CG A:PRO274 4.9 19.7 1.0 N A:LEU273 4.9 21.0 1.0 C A:MSE272 4.9 23.7 1.0 O A:HOH763 4.9 25.7 1.0 CG2 A:THR141 5.0 21.2 1.0

Bromine binding site 3 out of 5 in the Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br503 b:19.7 occ:1.00 N A:SER363 3.4 14.1 1.0 N A:ILE187 3.4 12.2 1.0 NH2 A:ARG175 3.5 14.7 1.0 N A:THR186 3.5 20.9 1.0 NE A:ARG175 3.8 11.8 1.0 CB A:SER363 3.9 13.7 1.0 CB A:ILE187 3.9 20.9 1.0 CB A:PRO185 4.0 13.0 1.0 CB A:THR186 4.0 20.9 1.0 CZ A:ARG175 4.0 15.0 1.0 CA A:THR362 4.0 11.8 1.0 CA A:THR186 4.1 17.9 1.0 CG2 A:THR362 4.2 11.2 1.0 C A:THR362 4.2 16.5 1.0 CA A:ILE187 4.2 22.2 1.0 CA A:SER363 4.3 11.3 1.0 C A:THR186 4.3 19.8 1.0 CG1 A:ILE187 4.3 14.0 1.0 C A:PRO185 4.3 21.2 1.0 CB A:PHE366 4.3 10.7 1.0 OG1 A:THR186 4.4 22.7 1.0 CA A:PRO185 4.4 14.8 1.0 O A:ILE187 4.5 12.7 1.0 O A:THR361 4.6 12.6 1.0 CG A:PHE366 4.7 10.7 1.0 CB A:THR362 4.7 16.1 1.0 CD1 A:PHE366 4.8 10.8 1.0 C A:ILE187 4.9 18.1 1.0 CD1 A:ILE187 4.9 11.9 1.0 O A:SER363 4.9 10.8 1.0 CD A:ARG175 5.0 11.6 1.0

Bromine binding site 4 out of 5 in the Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br501 b:56.8 occ:1.00 N B:ASP143 3.4 26.4 1.0 N B:TRP142 3.5 19.3 1.0 CB B:THR141 3.6 27.3 1.0 CG B:ASP143 3.6 36.6 1.0 OD2 B:ASP143 3.6 44.9 1.0 CB B:TRP142 3.8 22.7 1.0 CB B:ASP143 3.9 27.1 1.0 OG1 B:THR141 3.9 26.7 1.0 OD1 B:ASP143 4.0 34.8 1.0 CA B:TRP142 4.0 18.9 1.0 O B:MSE272 4.1 35.3 1.0 CD2 B:LEU273 4.2 20.4 1.0 C B:TRP142 4.2 23.4 1.0 C B:THR141 4.2 24.1 1.0 CA B:ASP143 4.2 26.0 1.0 CD1 B:TRP142 4.3 21.5 1.0 CD B:PRO274 4.3 27.5 1.0 CA B:THR141 4.3 22.8 1.0 CG B:TRP142 4.4 26.4 1.0 CG2 B:THR141 4.5 21.5 1.0 CA B:LEU273 4.8 33.1 1.0 C B:MSE272 5.0 33.5 1.0

Bromine binding site 5 out of 5 in the Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:42.4 occ:1.00 NH2 B:ARG175 3.4 14.2 1.0 N B:SER363 3.4 16.3 1.0 O B:HOH787 3.8 42.4 1.0 N B:ILE187 3.8 31.8 1.0 CB B:THR186 3.8 20.2 1.0 NE B:ARG175 3.8 15.1 1.0 N B:THR186 3.9 21.0 1.0 CZ B:ARG175 4.0 21.1 1.0 OG1 B:THR186 4.0 24.1 1.0 CB B:SER363 4.1 25.3 1.0 CA B:THR362 4.1 17.7 1.0 CB B:ILE187 4.2 28.2 1.0 CG1 B:ILE187 4.2 24.6 1.0 C B:THR362 4.2 17.4 1.0 CG2 B:THR362 4.3 15.5 1.0 CA B:THR186 4.3 24.0 1.0 CA B:SER363 4.3 21.7 1.0 CD1 B:ILE187 4.3 29.9 1.0 CB B:PHE366 4.4 14.7 1.0 O B:THR361 4.5 31.6 1.0 C B:THR186 4.5 27.9 1.0 CA B:ILE187 4.6 29.2 1.0 CB B:THR362 4.7 24.8 1.0 O B:SER363 4.7 18.8 1.0 CG B:PHE366 4.8 18.4 1.0 CB B:PRO185 4.8 28.6 1.0 C B:PRO185 4.9 25.8 1.0 CD1 B:PHE366 4.9 17.3 1.0 CG2 B:THR186 5.0 21.9 1.0

A.Kuzin, M.D.Smith, F.Richter, S.Lew, R.Seetharaman, C.Bryan, Z.Lech, G.Kiss, R.Moretti, M.Maglaqui, R.Xiao, E.Kohan, M.Smith, J.K.Everett, R.Nguyen, V.Pande, D.Hilvert, G.Kornhaber, D.Baker, G.T.Montelione, J.F.Hunt, L.Tong. Directed Evolution and Rational Design of A De Novo Designed Esterase Toward Improved Catalysis. Northeast Structural Genomics Consortium (Nesg) Target OR184 To Be Published.