Chlorine in PDB 4r6h: Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation

The structure of Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation, PDB code: 4r6h was solved by Y.Patskovsky, R.Toro, R.Bhosle, N.Al Obaidi, S.Chamala, J.D.Attonito, A.Scott Glenn, S.Chowdhury, J.Lafleur, R.D.Siedel, B.Hillerich, J.Love, K.L.Whalen, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.35 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.736, 61.920, 114.708, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 20.5

The binding sites of Chlorine atom in the Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation (pdb code 4r6h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation, PDB code: 4r6h:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:24.4 occ:1.00 OH A:TYR81 2.9 28.8 1.0 NE2 A:HIS74 3.1 22.5 1.0 O A:HOH734 3.2 25.9 1.0 NH1 A:ARG80 3.3 26.4 1.0 CD A:ARG80 3.8 26.6 1.0 CZ A:TYR81 3.8 26.7 1.0 CE1 A:TYR54 3.9 18.2 1.0 CE1 A:HIS74 3.9 26.5 1.0 CD1 A:TYR54 3.9 16.6 1.0 CA A:GLU55 3.9 19.2 1.0 CE2 A:TYR81 4.0 23.3 1.0 CD2 A:HIS74 4.1 20.0 1.0 CG A:GLU55 4.2 38.5 1.0 CB A:MET58 4.2 20.8 1.0 CZ A:ARG80 4.3 26.0 1.0 CB A:GLU55 4.3 22.1 1.0 NE A:ARG80 4.5 27.1 1.0 O A:HOH1031 4.6 47.0 1.0 O A:HOH939 4.6 41.4 1.0 N A:GLU55 4.6 19.9 1.0 CG A:MET58 4.7 20.7 1.0 O A:GLU55 4.7 20.1 1.0 O A:TYR54 4.8 19.0 1.0 C A:GLU55 4.9 19.1 1.0 CG A:ARG80 5.0 26.6 1.0 C A:TYR54 5.0 20.3 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:25.0 occ:1.00 O A:HOH665 3.1 23.9 1.0 NZ A:LYS232 3.2 30.9 1.0 N A:LYS232 3.2 21.8 1.0 O A:HOH1049 3.3 51.6 1.0 CA A:LYS231 3.7 17.7 1.0 CG A:LYS232 3.9 24.5 1.0 CB A:LYS231 3.9 22.3 1.0 CB A:ASP169 3.9 22.0 1.0 CB A:LYS232 4.0 21.4 1.0 C A:LYS231 4.0 20.2 1.0 CD2 A:TYR168 4.0 23.3 1.0 CG A:LYS231 4.1 26.4 1.0 CA A:LYS232 4.2 21.2 1.0 CE A:LYS232 4.3 29.9 1.0 N A:ASP169 4.3 19.2 1.0 CB A:TYR168 4.4 19.8 1.0 CD A:LYS232 4.5 28.9 1.0 CA A:ASP169 4.6 19.2 1.0 CG A:TYR168 4.6 20.3 1.0 OD2 A:ASP169 4.7 34.0 1.0 CD A:LYS231 4.8 35.7 1.0 CG A:ASP169 4.8 30.5 1.0 C A:TYR168 4.9 19.5 1.0 O A:ALA230 4.9 20.3 1.0 CE2 A:TYR168 4.9 28.3 1.0 N A:LYS231 5.0 20.8 1.0 O A:HOH927 5.0 39.1 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:29.8 occ:1.00 N A:GLY251 2.8 34.6 1.0 OH A:TYR337 3.0 20.9 1.0 N A:GLY250 3.3 45.5 1.0 CA A:GLY251 3.5 31.1 1.0 N A:LEU253 3.5 19.4 1.0 CB A:LEU253 3.5 19.8 1.0 CG A:GLN249 3.6 35.3 1.0 C A:GLY251 3.7 20.2 1.0 CE2 A:TYR337 3.8 17.4 1.0 CZ A:TYR337 3.8 18.1 1.0 N A:THR252 3.8 23.7 1.0 C A:GLY250 3.8 59.0 1.0 CA A:GLY250 4.0 35.3 1.0 CA A:LEU253 4.1 19.0 1.0 CA A:GLN249 4.2 30.0 1.0 C A:GLN249 4.2 37.6 1.0 CB A:ALA125 4.2 17.2 1.0 O A:GLY251 4.3 21.6 1.0 CB A:GLN249 4.5 54.9 1.0 C A:THR252 4.6 19.8 1.0 O A:HOH694 4.6 32.0 1.0 O A:HOH1000 4.7 40.8 1.0 CG2 A:ILE268 4.7 17.6 1.0 CD A:GLN249 4.7 29.3 1.0 CA A:THR252 4.7 22.4 1.0 N A:GLY254 4.7 20.1 1.0 CG A:LEU253 4.8 16.9 1.0 CD2 A:LEU253 4.9 21.3 1.0 O A:GLY250 4.9 42.0 1.0 NE2 A:GLN249 5.0 28.6 1.0 C A:LEU253 5.0 18.4 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl504 b:31.2 occ:1.00 O A:VAL331 2.8 30.5 1.0 O A:HOH670 2.9 25.6 1.0 O A:HOH720 3.0 29.5 1.0 N A:SER326 3.1 19.0 1.0 N A:ALA333 3.1 20.1 1.0 O A:HOH795 3.3 35.8 1.0 CA A:PRO325 3.7 17.0 1.0 CB A:SER326 3.7 20.4 1.0 CA A:LYS332 3.7 21.7 1.0 C A:VAL331 3.7 27.6 1.0 CB A:ALA333 3.8 21.7 1.0 CB A:PRO325 3.8 18.9 1.0 C A:PRO325 3.9 16.6 1.0 CA A:SER326 3.9 16.1 1.0 C A:LYS332 3.9 21.9 1.0 CA A:ALA333 4.0 18.7 1.0 N A:LYS332 4.2 22.6 1.0 O A:SER326 4.2 19.6 1.0 O A:HOH719 4.3 38.5 1.0 C A:SER326 4.5 17.0 1.0 CG1 A:VAL331 4.6 28.3 1.0 O A:ALA333 4.6 20.2 1.0 CB A:VAL331 4.8 23.5 1.0 O A:LEU328 4.8 22.9 1.0 CD A:LYS332 4.8 47.1 1.0 OG A:SER326 4.8 28.1 1.0 O A:HOH802 4.9 21.9 1.0 C A:ALA333 4.9 17.7 1.0 CA A:VAL331 4.9 26.7 1.0 CB A:LYS332 5.0 29.3 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Putative Binding Protein Msme From Bacillus Subtilis Subsp. Subtilis Str. 168, Target Efi-510764, An Open Conformation within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:38.1 occ:1.00 N A:ASP364 3.2 23.6 1.0 O A:HOH967 3.3 46.1 1.0 CG A:ASP364 3.4 37.1 0.5 OD2 A:ASP364 3.5 43.2 0.5 O A:GLY361 3.5 24.3 1.0 CA A:GLY361 3.6 25.8 1.0 CB A:ASP364 3.6 28.0 0.5 C A:GLY361 3.6 24.9 1.0 CB A:ASP364 3.6 28.9 0.5 CB A:TRP363 3.7 22.2 1.0 O A:HOH730 3.8 30.1 1.0 N A:TRP363 3.8 22.8 1.0 OD1 A:ASP364 3.9 28.3 0.5 CA A:ASP364 3.9 25.3 0.5 CA A:ASP364 4.0 24.1 0.5 CA A:TRP363 4.0 19.9 1.0 C A:TRP363 4.0 20.2 1.0 N A:GLY361 4.1 26.6 1.0 O A:HOH1014 4.2 44.7 1.0 CD1 A:TRP363 4.3 28.2 1.0 N A:MET362 4.3 22.8 1.0 CG A:TRP363 4.4 25.7 1.0 O A:HOH1023 4.5 39.5 1.0 C A:MET362 4.7 22.1 1.0 CG A:ASP364 5.0 34.3 0.5

Y.Patskovsky, R.Toro, R.Bhosle, N.Al Obaidi, S.Chamala, A.Scott Glenn, J.D.Attonito, S.Chowdhury, J.Lafleur, R.D.Siedel, B.Hillerich, J.Love, K.L.Whalen, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi). Crystal Structure of Transporter Msme From Bacillus Subtilis, Target Efi-510764 To Be Published.