Chlorine in PDB 4xf5: Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol.

The structure of Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol., PDB code: 4xf5 was solved by M.W.Vetting, N.F.Al Obaidi, R.Toro, L.L.Morisco, J.Benach, S.R.Wasserman, J.D.Attonito, A.Scott Glenn, S.Chamala, S.Chowdhury, J.Lafleur, J.Love, R.D.Seidel, 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)	27.56 / 1.45
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.605, 51.154, 111.943, 90.00, 115.96, 90.00
R / Rfree (%)	16.4 / 19.1

The binding sites of Chlorine atom in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol. (pdb code 4xf5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol., PDB code: 4xf5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol.


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 A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:18.0 occ:1.00 H A:ALA54 2.5 19.0 1.0 HG A:SER271 2.8 18.3 1.0 HD2 A:PRO53 2.8 21.4 1.0 HB2 A:PRO53 3.0 24.2 1.0 O A:HOH563 3.0 14.5 1.0 OG A:SER271 3.1 15.2 1.0 HA A:ALA51 3.1 22.5 1.0 HA A:SER271 3.1 13.9 1.0 HB2 A:ALA54 3.1 20.1 1.0 O A:HOH592 3.2 19.9 1.0 HB3 A:ALA54 3.3 20.1 1.0 N A:ALA54 3.3 15.8 1.0 HB2 A:SER271 3.5 18.9 1.0 CA A:ALA51 3.6 18.8 1.0 N A:ALA51 3.6 16.7 1.0 C A:ALA51 3.6 16.9 1.0 O A:ALA51 3.6 17.3 1.0 CB A:ALA54 3.6 16.7 1.0 C A:VAL50 3.6 15.1 1.0 CD A:PRO53 3.6 17.9 1.0 O A:VAL50 3.6 14.7 1.0 CB A:SER271 3.6 15.8 1.0 CB A:PRO53 3.8 20.1 1.0 CA A:SER271 3.8 11.6 1.0 HG2 A:PRO53 3.9 23.0 1.0 N A:PRO53 3.9 18.6 1.0 H A:ALA51 4.0 20.1 1.0 CG A:PRO53 4.0 19.1 1.0 CA A:ALA54 4.1 13.3 1.0 HD1 A:HIS274 4.1 18.2 1.0 O A:HIS49 4.2 21.0 1.0 HA A:VAL50 4.2 18.7 1.0 C A:PRO53 4.2 20.7 1.0 CA A:PRO53 4.2 19.0 1.0 N A:LYS52 4.3 18.3 1.0 HD3 A:PRO53 4.4 21.4 1.0 CA A:VAL50 4.4 15.6 1.0 HB1 A:ALA54 4.5 20.1 1.0 HB3 A:HIS274 4.5 16.3 1.0 HB3 A:SER271 4.6 18.9 1.0 O A:SER271 4.6 12.1 1.0 HB3 A:PRO53 4.6 24.2 1.0 HA A:ALA54 4.6 15.9 1.0 ND1 A:HIS274 4.6 15.2 1.0 HE A:ARG275 4.7 14.9 1.0 H A:LYS52 4.7 21.9 1.0 C A:LYS52 4.7 18.1 1.0 H A:ILE55 4.7 22.8 1.0 C A:SER271 4.7 11.8 1.0 HH11 A:ARG275 4.7 16.2 1.0 C A:HIS49 4.7 18.6 1.0 N A:VAL50 4.8 15.7 1.0 OE1 A:GLN270 4.9 22.6 1.0 N A:SER271 4.9 13.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol.


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 A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:19.1 occ:1.00 HD3 A:LYS134 2.3 33.3 1.0 H A:ALA151 2.4 15.9 1.0 HE2 A:LYS134 2.9 37.8 1.0 HA A:SER150 2.9 15.9 1.0 HB3 A:PHE128 3.1 14.5 1.0 HE1 A:HIS148 3.1 18.3 1.0 CD A:LYS134 3.2 27.7 1.0 N A:ALA151 3.2 13.2 1.0 O A:HOH603 3.3 18.7 1.0 O A:HOH632 3.3 26.8 1.0 HB3 A:ALA151 3.3 20.5 1.0 CE A:LYS134 3.5 31.5 1.0 HD2 A:PHE128 3.5 15.5 1.0 HB2 A:LYS134 3.6 22.9 1.0 HB2 A:SER150 3.7 17.8 1.0 HD2 A:LYS134 3.7 33.3 1.0 CA A:SER150 3.7 13.3 1.0 CB A:PHE128 3.9 12.1 1.0 CE1 A:HIS148 3.9 15.2 1.0 CB A:ALA151 4.0 17.1 1.0 HB2 A:PHE128 4.0 14.5 1.0 HB2 A:ALA151 4.0 20.5 1.0 C A:SER150 4.0 12.9 1.0 CD2 A:PHE128 4.0 12.9 1.0 HE3 A:LYS134 4.0 37.8 1.0 CA A:ALA151 4.1 13.9 1.0 CB A:SER150 4.1 14.9 1.0 HD22 A:ASN129 4.2 17.3 1.0 CG A:LYS134 4.2 25.2 1.0 CG A:PHE128 4.2 11.8 1.0 HG2 A:LYS134 4.2 30.2 1.0 O A:ALA151 4.3 14.9 1.0 HB3 A:SER150 4.3 17.8 1.0 CB A:LYS134 4.3 19.1 1.0 HA A:LYS134 4.5 20.2 1.0 HZ2 A:LYS134 4.6 27.2 1.0 ND2 A:ASN129 4.6 14.4 1.0 O B:HOH594 4.6 17.9 1.0 NZ A:LYS134 4.7 22.6 1.0 C A:ALA151 4.7 13.2 1.0 HD1 A:HIS148 4.7 18.1 1.0 O A:VAL149 4.7 16.6 1.0 ND1 A:HIS148 4.8 15.1 1.0 HB1 A:ALA151 4.8 20.5 1.0 NE2 A:HIS148 4.8 15.7 1.0 OD1 A:ASN129 4.9 22.7 1.0 HE2 A:HIS148 4.9 18.8 1.0 N A:SER150 4.9 16.5 1.0 HA A:ALA151 5.0 16.7 1.0 CA A:LYS134 5.0 16.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol.


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 A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:14.9 occ:1.00 H B:ALA54 2.5 16.7 1.0 HD2 B:PRO53 2.8 16.4 1.0 HG B:SER271 2.8 15.2 1.0 OG B:SER271 3.0 12.6 1.0 O B:HOH596 3.1 16.7 1.0 HB2 B:PRO53 3.1 21.9 1.0 HB2 B:ALA54 3.1 19.0 1.0 O B:HOH573 3.1 11.7 1.0 HA B:ALA51 3.2 18.6 1.0 HA B:SER271 3.2 13.6 1.0 HB3 B:ALA54 3.2 19.0 1.0 N B:ALA54 3.3 13.9 1.0 HB2 B:SER271 3.4 14.2 1.0 CB B:ALA54 3.6 15.8 1.0 N B:ALA51 3.6 13.3 1.0 CA B:ALA51 3.6 15.5 1.0 C B:ALA51 3.6 17.3 1.0 CD B:PRO53 3.6 13.7 1.0 CB B:SER271 3.6 11.8 1.0 O B:ALA51 3.6 14.5 1.0 C B:VAL50 3.6 12.4 1.0 O B:VAL50 3.7 12.7 1.0 CA B:SER271 3.9 11.3 1.0 CB B:PRO53 3.9 18.2 1.0 N B:PRO53 3.9 13.6 1.0 HG2 B:PRO53 3.9 20.5 1.0 H B:ALA51 4.0 15.9 1.0 CA B:ALA54 4.0 13.7 1.0 CG B:PRO53 4.1 17.1 1.0 HD1 B:HIS274 4.2 15.9 1.0 HA B:VAL50 4.2 15.3 1.0 C B:PRO53 4.2 16.7 1.0 O B:HIS49 4.2 18.3 1.0 CA B:PRO53 4.3 15.3 1.0 N B:LYS52 4.3 14.4 1.0 HD3 B:PRO53 4.4 16.4 1.0 HB1 B:ALA54 4.4 19.0 1.0 CA B:VAL50 4.4 12.8 1.0 HB3 B:SER271 4.5 14.2 1.0 HB3 B:HIS274 4.6 15.1 1.0 H B:LYS52 4.6 17.3 1.0 HA B:ALA54 4.6 16.5 1.0 H B:ILE55 4.7 17.7 1.0 O B:SER271 4.7 11.2 1.0 HB3 B:PRO53 4.7 21.9 1.0 C B:LYS52 4.7 16.3 1.0 HE B:ARG275 4.7 13.2 1.0 ND1 B:HIS274 4.7 13.2 1.0 C B:SER271 4.8 9.6 1.0 HH11 B:ARG275 4.8 14.0 1.0 C B:HIS49 4.8 14.9 1.0 OE1 B:GLN270 4.8 17.9 1.0 N B:VAL50 4.9 13.6 1.0 N B:SER271 4.9 10.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol.


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 A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.2 occ:1.00 H B:ALA151 2.3 15.3 1.0 HD3 B:LYS134 2.6 36.7 1.0 HE2 B:LYS134 2.7 34.2 1.0 HA B:SER150 2.9 15.5 1.0 HB3 B:PHE128 3.0 14.6 1.0 HE1 B:HIS148 3.1 17.9 1.0 O B:HOH644 3.1 19.9 1.0 N B:ALA151 3.2 12.8 1.0 HB3 B:ALA151 3.3 14.1 1.0 CD B:LYS134 3.4 30.6 1.0 CE B:LYS134 3.4 28.5 1.0 HD2 B:PHE128 3.5 14.3 1.0 O B:HOH657 3.5 25.4 1.0 HB2 B:LYS134 3.6 21.0 1.0 HB2 B:SER150 3.6 16.1 1.0 CA B:SER150 3.7 12.9 1.0 CB B:PHE128 3.8 12.2 1.0 CB B:ALA151 3.9 11.8 1.0 CE1 B:HIS148 3.9 14.9 1.0 HE3 B:LYS134 3.9 34.2 1.0 CD2 B:PHE128 4.0 12.0 1.0 C B:SER150 4.0 12.2 1.0 HB2 B:ALA151 4.0 14.1 1.0 HB2 B:PHE128 4.0 14.6 1.0 HD2 B:LYS134 4.1 36.7 1.0 CA B:ALA151 4.1 11.9 1.0 HG2 B:LYS134 4.1 31.8 1.0 CB B:SER150 4.1 13.5 1.0 HD22 B:ASN129 4.1 21.1 1.0 CG B:LYS134 4.2 26.5 1.0 CG B:PHE128 4.2 12.1 1.0 O B:ALA151 4.2 13.0 1.0 HB3 B:SER150 4.3 16.1 1.0 CB B:LYS134 4.3 17.5 1.0 HZ1 B:LYS134 4.5 25.4 1.0 HA B:LYS134 4.5 16.1 1.0 NZ B:LYS134 4.6 21.1 1.0 ND2 B:ASN129 4.6 17.6 1.0 C B:ALA151 4.6 13.2 1.0 O A:HOH570 4.6 16.0 1.0 HD1 B:HIS148 4.7 17.7 1.0 ND1 B:HIS148 4.7 14.8 1.0 HB1 B:ALA151 4.8 14.1 1.0 NE2 B:HIS148 4.9 15.1 1.0 HE2 B:HIS148 4.9 18.2 1.0 O B:VAL149 4.9 15.3 1.0 HZ3 B:LYS134 4.9 25.4 1.0 HA B:ALA151 4.9 14.2 1.0 N B:SER150 4.9 15.0 1.0 OD1 B:ASN129 5.0 26.5 1.0 CA B:LYS134 5.0 13.4 1.0 HD21 B:ASN129 5.0 21.1 1.0 CE2 B:PHE128 5.0 13.2 1.0

M.W.Vetting, N.F.Al Obaidi, R.Toro, L.L.Morisco, J.Benach, S.R.Wasserman, J.D.Attonito, A.Scott Glenn, S.Chamala, S.Chowdhury, J.Lafleur, J.Love, R.D.Seidel, K.L.Whalen, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi). Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound (S)-(+)-2-Amino-1-Propanol. To Be Published.