Chlorine in PDB 4uab: Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound Ethanolamine

The structure of Crystal Structure of A Trap Periplasmic Solute Binding Protein From Chromohalobacter Salexigens Dsm 3043 (CSAL_0678), Target Efi-501078, with Bound Ethanolamine, PDB code: 4uab was solved by M.W.Vetting, N.F.Al Obaidi, L.L.Morisco, S.R.Wasserman, S.Sojitra, M.Stead, J.D.Attonito, A.Scott Glenn, S.Chowdhury, B.Evans, B.Hillerich, J.Love, R.D.Seidel, H.J.Imker, J.A.Gerlt, S.C.Almo, Enzyme Functioninitiative (Efi), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.28 / 1.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	122.606, 51.117, 112.054, 90.00, 116.27, 90.00
R / Rfree (%)	18.2 / 20.6

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 Ethanolamine (pdb code 4uab). 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 Ethanolamine, PDB code: 4uab:
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 Ethanolamine


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 Ethanolamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:16.6 occ:1.00 H A:ALA54 2.5 17.1 1.0 HD2 A:PRO53 2.7 18.6 1.0 HG A:SER271 2.8 15.5 1.0 OG A:SER271 3.0 12.9 1.0 O A:HOH562 3.1 14.4 1.0 HB2 A:ALA54 3.1 16.8 1.0 HA A:ALA51 3.2 18.3 1.0 HA A:SER271 3.2 12.6 1.0 HB3 A:ALA54 3.2 16.8 1.0 O A:HOH595 3.2 18.8 1.0 N A:ALA54 3.3 14.2 1.0 HB2 A:PRO53 3.4 19.9 1.0 HB2 A:SER271 3.4 14.1 1.0 O A:ALA51 3.5 16.8 1.0 CB A:ALA54 3.6 14.0 1.0 C A:ALA51 3.6 16.4 1.0 N A:ALA51 3.6 14.6 1.0 CA A:ALA51 3.6 15.3 1.0 CD A:PRO53 3.6 15.5 1.0 CB A:SER271 3.6 11.7 1.0 C A:VAL50 3.6 13.7 1.0 O A:VAL50 3.6 13.2 1.0 CA A:SER271 3.9 10.5 1.0 N A:PRO53 3.9 15.6 1.0 H A:ALA51 3.9 17.5 1.0 HD1 A:HIS274 4.0 20.3 1.0 HG2 A:PRO53 4.0 18.3 1.0 CA A:ALA54 4.0 14.2 1.0 CB A:PRO53 4.0 16.6 1.0 CG A:PRO53 4.2 15.3 1.0 O A:HIS49 4.2 18.9 1.0 HA A:VAL50 4.2 15.8 1.0 C A:PRO53 4.3 15.9 1.0 N A:LYS52 4.3 16.3 1.0 CA A:PRO53 4.3 15.8 1.0 HD3 A:PRO53 4.3 18.6 1.0 CA A:VAL50 4.4 13.2 1.0 HB1 A:ALA54 4.4 16.8 1.0 HB3 A:HIS274 4.5 13.2 1.0 HB3 A:SER271 4.5 14.1 1.0 H A:LYS52 4.6 19.6 1.0 HA A:ALA54 4.6 17.0 1.0 ND1 A:HIS274 4.6 16.9 1.0 O A:SER271 4.6 11.7 1.0 H A:ILE55 4.7 19.5 1.0 C A:LYS52 4.7 16.8 1.0 HE A:ARG275 4.7 12.8 1.0 C A:SER271 4.7 12.1 1.0 C A:HIS49 4.7 15.8 1.0 HH11 A:ARG275 4.8 13.6 1.0 N A:VAL50 4.8 13.8 1.0 OE1 A:GLN270 4.9 20.0 1.0 HB3 A:PRO53 4.9 19.9 1.0 N A:SER271 4.9 10.7 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 Ethanolamine


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 Ethanolamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:21.3 occ:1.00 HD3 A:LYS134 2.1 33.9 1.0 H A:ALA151 2.3 14.0 1.0 O A:HOH759 2.8 36.5 1.0 HA A:SER150 2.9 15.4 1.0 HE1 A:HIS148 3.0 18.6 1.0 CD A:LYS134 3.0 28.2 1.0 HE2 A:LYS134 3.0 32.9 1.0 HB3 A:PHE128 3.1 13.8 1.0 N A:ALA151 3.1 11.7 1.0 O A:HOH698 3.1 29.7 1.0 O A:HOH622 3.2 21.6 1.0 HB3 A:ALA151 3.3 16.9 1.0 HD2 A:LYS134 3.3 33.9 1.0 HD2 A:PHE128 3.5 17.1 1.0 CE A:LYS134 3.5 27.4 1.0 HB2 A:LYS134 3.6 20.3 1.0 CA A:SER150 3.7 12.8 1.0 HB2 A:SER150 3.7 17.7 1.0 CE1 A:HIS148 3.8 15.5 1.0 CB A:PHE128 3.9 11.5 1.0 CB A:ALA151 3.9 14.0 1.0 HB2 A:ALA151 3.9 16.9 1.0 C A:SER150 3.9 12.2 1.0 CD2 A:PHE128 4.0 14.2 1.0 HB2 A:PHE128 4.0 13.8 1.0 CA A:ALA151 4.0 12.4 1.0 CG A:LYS134 4.2 22.8 1.0 CB A:SER150 4.2 14.7 1.0 HE3 A:LYS134 4.2 32.9 1.0 CG A:PHE128 4.2 12.1 1.0 O A:ALA151 4.3 12.6 1.0 CB A:LYS134 4.3 16.9 1.0 HD22 A:ASN129 4.3 20.2 1.0 HB3 A:SER150 4.4 17.7 1.0 HA A:LYS134 4.4 18.5 1.0 HZ3 A:LYS134 4.4 26.2 1.0 HG2 A:LYS134 4.4 27.3 1.0 NZ A:LYS134 4.6 21.8 1.0 C A:ALA151 4.6 13.9 1.0 HD1 A:HIS148 4.7 18.9 1.0 ND1 A:HIS148 4.7 15.7 1.0 O A:HOH582 4.7 16.6 1.0 NE2 A:HIS148 4.7 14.7 1.0 HE2 A:HIS148 4.7 17.6 1.0 O A:VAL149 4.7 14.8 1.0 ND2 A:ASN129 4.8 16.9 1.0 HB1 A:ALA151 4.8 16.9 1.0 N A:SER150 4.9 13.8 1.0 HA A:ALA151 4.9 14.8 1.0 CA A:LYS134 4.9 15.4 1.0 HG3 A:LYS134 4.9 27.3 1.0 OD1 A:ASN129 5.0 24.2 1.0 CE2 A:PHE128 5.0 13.8 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 Ethanolamine


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 Ethanolamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:12.9 occ:1.00 H B:ALA54 2.5 14.6 1.0 HD2 B:PRO53 2.8 16.6 1.0 HG B:SER271 2.9 13.1 1.0 OG B:SER271 3.1 10.9 1.0 HB2 B:ALA54 3.1 12.4 1.0 O B:HOH612 3.1 15.7 1.0 O B:HOH745 3.1 11.7 1.0 HB3 B:ALA54 3.1 12.4 1.0 HA B:ALA51 3.2 14.3 1.0 HA B:SER271 3.2 12.7 1.0 HB2 B:PRO53 3.3 18.0 1.0 N B:ALA54 3.3 12.1 1.0 HB2 B:SER271 3.4 12.4 1.0 CB B:ALA54 3.5 10.4 1.0 N B:ALA51 3.6 11.5 1.0 C B:ALA51 3.6 13.5 1.0 CA B:ALA51 3.6 11.9 1.0 O B:ALA51 3.6 13.9 1.0 CD B:PRO53 3.6 13.9 1.0 CB B:SER271 3.6 10.4 1.0 C B:VAL50 3.6 10.7 1.0 O B:VAL50 3.7 11.2 1.0 CA B:SER271 3.9 10.6 1.0 N B:PRO53 3.9 13.8 1.0 H B:ALA51 3.9 13.8 1.0 CB B:PRO53 4.0 15.0 1.0 CA B:ALA54 4.0 9.9 1.0 HG2 B:PRO53 4.1 18.1 1.0 HD1 B:HIS274 4.1 14.5 1.0 O B:HIS49 4.2 16.0 1.0 CG B:PRO53 4.2 15.1 1.0 HA B:VAL50 4.2 12.8 1.0 C B:PRO53 4.3 12.2 1.0 N B:LYS52 4.3 13.4 1.0 CA B:PRO53 4.3 13.1 1.0 HD3 B:PRO53 4.4 16.6 1.0 HB1 B:ALA54 4.4 12.4 1.0 CA B:VAL50 4.4 10.7 1.0 HB3 B:HIS274 4.5 11.4 1.0 HB3 B:SER271 4.6 12.4 1.0 H B:LYS52 4.6 16.1 1.0 HA B:ALA54 4.6 11.9 1.0 ND1 B:HIS274 4.7 12.1 1.0 C B:LYS52 4.7 14.6 1.0 H B:ILE55 4.7 18.3 1.0 O B:SER271 4.7 9.1 1.0 HE B:ARG275 4.7 11.2 1.0 C B:HIS49 4.8 14.1 1.0 OE1 B:GLN270 4.8 17.5 1.0 C B:SER271 4.8 7.3 1.0 HH11 B:ARG275 4.8 11.6 1.0 HB3 B:PRO53 4.8 18.0 1.0 N B:VAL50 4.9 11.6 1.0 N B:SER271 4.9 9.1 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 Ethanolamine


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 Ethanolamine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:20.4 occ:1.00 HD3 B:LYS134 2.2 32.6 1.0 H B:ALA151 2.3 13.0 1.0 HE2 B:LYS134 2.7 27.3 1.0 HA B:SER150 2.9 13.2 1.0 HE1 B:HIS148 3.0 15.2 1.0 CD B:LYS134 3.0 27.2 1.0 O B:HOH723 3.0 19.4 1.0 HB3 B:PHE128 3.0 11.2 1.0 N B:ALA151 3.1 10.8 1.0 CE B:LYS134 3.2 22.8 1.0 HB3 B:ALA151 3.2 11.6 1.0 HD2 B:PHE128 3.4 14.0 1.0 HE3 B:LYS134 3.6 27.3 1.0 HD2 B:LYS134 3.6 32.6 1.0 HB2 B:SER150 3.6 16.6 1.0 HB2 B:LYS134 3.6 19.1 1.0 CA B:SER150 3.7 11.0 1.0 CB B:PHE128 3.8 9.4 1.0 CB B:ALA151 3.9 9.7 1.0 CE1 B:HIS148 3.9 12.7 1.0 HB2 B:ALA151 3.9 11.6 1.0 C B:SER150 3.9 11.0 1.0 CD2 B:PHE128 3.9 11.7 1.0 HG2 B:LYS134 4.0 30.0 1.0 CG B:LYS134 4.0 25.0 1.0 HB2 B:PHE128 4.0 11.2 1.0 O B:HOH719 4.0 32.2 1.0 CA B:ALA151 4.0 8.0 1.0 CB B:SER150 4.1 13.8 1.0 HD22 B:ASN129 4.1 25.4 1.0 CG B:PHE128 4.2 8.4 1.0 O B:ALA151 4.2 10.7 1.0 CB B:LYS134 4.3 15.9 1.0 HB3 B:SER150 4.4 16.6 1.0 HA B:LYS134 4.4 15.1 1.0 NZ B:LYS134 4.6 19.5 1.0 ND2 B:ASN129 4.6 21.2 1.0 C B:ALA151 4.6 9.9 1.0 HD1 B:HIS148 4.6 15.4 1.0 O A:HOH584 4.6 16.9 1.0 HZ2 B:LYS134 4.6 23.4 1.0 ND1 B:HIS148 4.7 12.8 1.0 HB1 B:ALA151 4.7 11.6 1.0 HG3 B:LYS134 4.8 30.0 1.0 NE2 B:HIS148 4.8 11.9 1.0 O B:VAL149 4.9 12.8 1.0 N B:SER150 4.9 13.3 1.0 HE2 B:HIS148 4.9 14.3 1.0 HA B:ALA151 4.9 9.6 1.0 CA B:LYS134 4.9 12.6 1.0 HZ3 B:LYS134 5.0 23.4 1.0 CE2 B:PHE128 5.0 11.2 1.0 HD21 B:ASN129 5.0 25.4 1.0 OD1 B:ASN129 5.0 31.3 1.0

M.W.Vetting, N.F.Al Obaidi, L.L.Morisco, S.R.Wasserman, S.Sojitra, M.Stead, J.D.Attonito, A.Scott Glenn, S.Chowdhury, B.Evans, B.Hillerich, J.Love, R.D.Seidel, H.J.Imker, 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 Ethanolamine To Be Published.