Chlorine in PDB 4xq2: Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora

The structure of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora, PDB code: 4xq2 was solved by F.Wang, R.M.Yennamalli, S.Singh, K.Tan, J.S.Thorson, G.N.Phillips Jr., Enzyme Discovery For Natural Product Biosynthesis (Natpro), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.97 / 2.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	146.855, 146.981, 349.905, 90.00, 90.00, 90.00
R / Rfree (%)	14.3 / 18.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Chlorine atom in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora (pdb code 4xq2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 12 binding sites of Chlorine where determined in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora, PDB code: 4xq2:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:43.5 occ:0.10 NE A:ARG168 3.2 26.6 0.1 NH2 A:ARG168 3.6 27.6 0.1 CZ A:ARG168 3.9 27.0 0.1 CB A:ASP214 3.9 26.9 0.1 O A:HOH648 4.0 24.9 0.1 CB A:ASP189 4.0 25.7 0.1 CG A:ASP214 4.0 27.9 0.1 OD1 A:ASP189 4.0 27.2 0.1 CD2 A:LEU217 4.1 24.5 0.1 CG A:ASP189 4.2 26.8 0.1 CD A:ARG168 4.2 26.0 0.1 OD1 A:ASP214 4.3 28.7 0.1 OD2 A:ASP214 4.4 28.0 0.1 CG A:ARG168 4.4 26.4 0.1 CB A:LEU217 4.5 25.6 0.1 CB A:ARG168 4.8 27.5 0.1 CG A:LEU217 4.9 24.7 0.1 OD2 A:ASP189 5.0 27.2 0.1

Chlorine binding site 2 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl406 b:0.1 occ:0.10 O A:MSE337 2.8 23.1 0.1 NH2 B:ARG36 3.5 25.4 0.1 CD1 B:PHE45 3.7 23.9 0.1 C A:MSE337 3.9 23.4 0.1 CG2 A:VAL322 4.4 19.1 0.1 CE1 B:PHE45 4.4 24.6 0.1 CG1 A:VAL322 4.4 19.9 0.1 C2 A:MES401 4.5 20.4 0.1 CZ B:ARG36 4.5 25.7 0.1 CG B:PHE45 4.6 23.1 0.1 CB B:PHE45 4.6 22.6 0.1 CA A:MSE337 4.6 23.8 0.1 N A:THR338 4.7 23.4 0.1 NH1 B:ARG36 4.8 26.4 0.1 CA A:THR338 4.9 23.4 0.1 CB A:MSE337 5.0 23.1 0.1

Chlorine binding site 3 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl409 b:97.1 occ:0.10 O B:HOH583 3.0 25.3 0.1 O B:MSE292 3.8 23.6 0.1 C B:MSE292 4.2 22.9 0.1 CA B:SER293 4.2 22.4 0.1 N B:SER293 4.3 22.2 0.1 O B:LYS289 4.3 26.7 0.1 O B:ALA290 4.4 26.9 0.1 CB B:SER293 4.4 22.0 0.1 C B:GLN291 4.6 24.1 0.1 O B:GLN291 4.6 23.5 0.1 N B:MSE292 4.8 23.8 0.1 C B:ALA290 4.8 26.8 0.1

Chlorine binding site 4 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl404 b:42.0 occ:0.10 CB C:ARG168 3.8 28.8 0.1 OD1 C:ASP189 3.9 28.4 0.1 NE C:ARG168 4.0 27.8 0.1 CG C:ASP189 4.0 27.8 0.1 CA C:ARG168 4.1 29.3 0.1 OD2 C:ASP189 4.2 28.3 0.1 CG C:ARG168 4.3 27.4 0.1 NH2 C:ARG168 4.5 29.0 0.1 OD1 C:ASP214 4.5 30.3 0.1 N C:ARG168 4.6 30.7 0.1 CZ C:ARG168 4.7 28.2 0.1 CB C:ASP189 4.7 26.5 0.1 CD C:ARG168 4.8 27.1 0.1

Chlorine binding site 5 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl405 b:0.8 occ:0.10 CD C:ARG112 3.4 36.4 0.1 NH2 D:ARG88 3.6 35.7 0.1 CZ D:ARG88 3.6 37.1 0.1 NE D:ARG88 3.9 37.3 0.1 O D:HOH628 4.0 32.4 0.1 CD D:ARG88 4.1 36.0 0.1 NH1 D:ARG88 4.1 38.5 0.1 O C:HOH648 4.2 32.2 0.1 CG C:ARG112 4.3 35.3 0.1 CB C:ARG112 4.3 35.9 0.1 NE C:ARG112 4.6 36.7 0.1 O C:HOH583 4.8 33.2 0.1

Chlorine binding site 6 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl405 b:0.8 occ:0.10 NE D:ARG168 3.5 28.3 0.1 CG D:ARG168 4.0 28.0 0.1 CB D:ASP189 4.1 26.9 0.1 CD D:ARG168 4.2 27.6 0.1 NH2 D:ARG168 4.2 29.3 0.1 CG D:ASP189 4.3 28.1 0.1 O D:HOH675 4.3 28.0 0.1 CZ D:ARG168 4.3 28.6 0.1 CB D:ARG168 4.4 29.4 0.1 O D:HOH523 4.4 25.9 0.1 OD2 D:ASP189 4.6 28.6 0.1 OD1 D:ASP189 4.6 28.6 0.1 CD2 D:LEU217 4.8 25.4 0.1 CB D:ASP214 4.9 28.1 0.1 CA D:ARG168 4.9 30.0 0.1

Chlorine binding site 7 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl406 b:0.0 occ:0.10 N D:SER293 3.5 20.9 0.1 CA D:SER293 3.5 21.0 0.1 C D:MSE292 3.5 21.4 0.1 CB D:SER293 3.7 20.8 0.1 CA D:MSE292 3.8 21.6 0.1 O D:MSE292 4.0 21.7 0.1 N D:MSE292 4.2 22.3 0.1 OG D:SER293 4.7 20.1 0.1 O D:ALA290 4.8 24.8 0.1 C D:GLN291 4.9 22.7 0.1 C D:SER293 5.0 20.6 0.1

Chlorine binding site 8 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl404 b:38.9 occ:0.10 OD2 E:ASP214 2.8 27.8 0.1 NH2 E:ARG168 3.2 27.1 0.1 NE E:ARG168 3.4 26.2 0.1 CG E:ASP214 3.8 27.3 0.1 CZ E:ARG168 3.8 26.7 0.1 O E:HOH565 3.9 26.0 0.1 CB E:ASP214 4.0 26.0 0.1 OD1 E:ASP189 4.4 26.6 0.1 CG E:ASP189 4.5 26.1 0.1 CD E:ARG168 4.6 25.8 0.1 CG E:ARG168 4.6 26.1 0.1 CB E:ARG168 4.6 27.3 0.1 CB E:ASP189 4.7 25.0 0.1 O E:HOH650 4.8 24.3 0.1 OD1 E:ASP214 4.9 27.9 0.1

Chlorine binding site 9 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl409 b:28.6 occ:0.10 OD1 F:ASP189 3.7 28.8 0.1 NE F:ARG168 3.7 27.7 0.1 O F:HOH574 3.8 28.2 0.1 CB F:ASP214 3.8 27.4 0.1 CG F:ASP189 3.8 28.4 0.1 CB F:ASP189 3.9 27.0 0.1 O F:HOH546 3.9 25.6 0.1 CG F:ASP214 4.1 28.6 0.1 OD2 F:ASP214 4.3 29.7 0.1 NH2 F:ARG168 4.3 28.6 0.1 CD2 F:LEU217 4.3 25.1 0.1 O F:HOH569 4.5 29.9 0.1 CZ F:ARG168 4.5 28.1 0.1 CG F:ARG168 4.5 27.8 0.1 OD2 F:ASP189 4.6 29.1 0.1 CD F:ARG168 4.6 27.2 0.1 OD1 F:ASP214 4.7 28.7 0.1 CB F:ARG168 4.8 29.3 0.1 CB F:LEU217 4.9 25.9 0.1

Chlorine binding site 10 out of 12 in the Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Ensemble Refinement of Cystathione Gamma Lyase (CALE6) D7G From Micromonospora Echinospora within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl407 b:30.0 occ:0.10 NE G:ARG168 3.4 29.4 0.1 CB G:ASP189 3.6 28.3 0.1 CG G:ASP189 3.6 29.5 0.1 OD1 G:ASP189 3.7 30.0 0.1 NH2 G:ARG168 4.0 30.3 0.1 O G:HOH684 4.1 29.1 0.1 CG G:ARG168 4.1 29.4 0.1 OD2 G:ASP189 4.1 30.1 0.1 CZ G:ARG168 4.2 29.8 0.1 CB G:ARG168 4.2 30.9 0.1 CD G:ARG168 4.3 28.9 0.1 O G:HOH546 4.4 27.0 0.1 CB G:ASP214 4.6 28.9 0.1 CA G:ARG168 4.6 31.5 0.1 OD2 G:ASP214 4.9 30.4 0.1 CA G:ASP189 4.9 27.4 0.1

R.M.Yennamalli, K.Tan, F.Wang, L.Bigelow, R.Jedrzejczak, G.Babnigg, C.A.Bingman, A.Joachimiak, M.K.Kharel, S.Singh, J.S.Thorson, G.N.Phillips Jr.. The Crystal Structure of Cystathione Gamma Lyase (CALE6) From Micromonospora Echinospora To Be Published.