Chlorine in PDB 4wxe: Crystal Structure of A Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris

The structure of Crystal Structure of A Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris, PDB code: 4wxe 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)	25.47 / 1.50
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	108.047, 108.047, 121.477, 90.00, 90.00, 120.00
R / Rfree (%)	14.6 / 16.8

The structure of Crystal Structure of A Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of A Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris (pdb code 4wxe). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of A Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris, PDB code: 4wxe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of A Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris


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 Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:20.0 occ:1.00 HD21 A:ASN71 2.4 10.8 1.0 HH21 A:ARG68 2.5 13.9 1.0 O A:HOH807 2.6 33.2 1.0 HE A:ARG68 3.1 14.3 1.0 O A:HOH690 3.1 13.6 1.0 O A:HOH758 3.1 24.3 1.0 NH2 A:ARG68 3.2 11.6 1.0 ND2 A:ASN71 3.2 9.0 1.0 HB3 A:HIS221 3.2 15.1 1.0 HD2 A:HIS221 3.2 22.6 1.0 HB2 A:ASN71 3.5 8.3 1.0 HD22 A:ASN71 3.6 10.8 1.0 NE A:ARG68 3.7 11.9 1.0 HH22 A:ARG68 3.7 13.9 1.0 HB3 A:ARG68 3.8 14.2 1.0 HE2 A:PHE74 3.8 16.8 1.0 CZ A:ARG68 3.9 9.9 1.0 CD2 A:HIS221 3.9 18.8 1.0 CB A:HIS221 4.1 12.6 1.0 CG A:ASN71 4.2 10.2 1.0 C1 A:TRS401 4.2 10.3 1.0 CB A:ASN71 4.2 6.9 1.0 O A:HOH812 4.2 37.5 1.0 CG A:HIS221 4.3 16.0 1.0 HD2 A:PHE74 4.4 12.3 1.0 HB3 A:ASN71 4.5 8.3 1.0 HB3 A:SER67 4.5 14.0 1.0 OG A:SER67 4.6 17.9 1.0 CE2 A:PHE74 4.6 14.0 1.0 O A:HIS221 4.6 12.3 1.0 CB A:ARG68 4.6 11.8 1.0 HB2 A:ARG68 4.6 14.2 1.0 HA A:HIS221 4.7 11.8 1.0 HB2 A:HIS221 4.7 15.1 1.0 OE1 A:GLU251 4.8 10.9 1.0 CD2 A:PHE74 4.9 10.3 1.0 CD A:ARG68 4.9 12.6 1.0 O1 A:TRS401 4.9 15.0 1.0 CA A:HIS221 4.9 9.9 1.0 O A:HOH677 4.9 14.2 1.0 O2 A:TRS401 5.0 9.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of A Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris


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 Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:10.7 occ:1.00 H A:ASP147 2.4 12.5 1.0 H A:LEU158 2.5 11.8 1.0 HA A:ASN145 2.7 10.1 1.0 HD2 A:HIS160 2.8 12.8 1.0 HA A:ASP147 2.9 14.6 1.0 HA A:VAL157 2.9 14.7 1.0 HG13 A:VAL157 3.1 18.9 1.0 N A:ASP147 3.1 10.4 1.0 O A:HOH689 3.2 12.9 1.0 N A:LEU158 3.2 9.8 1.0 O A:HOH691 3.4 12.9 1.0 CA A:ASP147 3.5 12.1 1.0 CA A:ASN145 3.5 8.4 1.0 HB2 A:LEU158 3.5 13.2 1.0 C A:ASN145 3.6 8.3 1.0 CD2 A:HIS160 3.6 10.6 1.0 O A:LEU158 3.7 9.9 1.0 OD1 A:ASN145 3.7 10.7 1.0 CA A:VAL157 3.8 12.2 1.0 N A:ALA146 3.8 7.8 1.0 H A:ALA146 3.8 9.3 1.0 HB2 A:ASP147 3.9 14.1 1.0 CG1 A:VAL157 3.9 15.7 1.0 HE2 A:HIS160 3.9 10.6 1.0 HG12 A:VAL157 4.0 18.9 1.0 C A:VAL157 4.0 12.1 1.0 O A:ASN145 4.1 11.2 1.0 CA A:LEU158 4.1 9.1 1.0 H A:ASN145 4.2 11.5 1.0 NE2 A:HIS160 4.2 8.8 1.0 CB A:ASP147 4.2 11.8 1.0 HG22 A:VAL157 4.2 18.8 1.0 C A:ALA146 4.3 10.3 1.0 O A:HOH688 4.3 11.1 1.0 HD13 A:LEU158 4.3 18.7 1.0 CB A:LEU158 4.3 11.0 1.0 CB A:VAL157 4.3 12.6 1.0 N A:ASN145 4.4 9.6 1.0 C A:LEU158 4.4 7.9 1.0 CG A:ASN145 4.4 10.3 1.0 O A:LEU156 4.5 10.8 1.0 H A:VAL148 4.5 15.4 1.0 HD12 A:LEU158 4.6 18.7 1.0 CB A:ASN145 4.6 11.1 1.0 CA A:ALA146 4.6 9.8 1.0 HG11 A:VAL157 4.6 18.9 1.0 OD1 A:ASP147 4.7 13.2 1.0 C A:ASP147 4.7 12.9 1.0 CD1 A:LEU158 4.8 15.6 1.0 CG2 A:VAL157 4.8 15.7 1.0 CG A:HIS160 4.8 9.3 1.0 CG A:ASP147 4.9 12.3 1.0 N A:VAL157 4.9 13.5 1.0 N A:VAL148 4.9 12.8 1.0 HB3 A:LEU158 4.9 13.2 1.0 HB2 A:HIS160 5.0 9.9 1.0 HA A:ALA146 5.0 11.8 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 Laci Regulator From Lactobacillus Casei (LSEI_2103, Target Efi-512911) with Bound Tris To Be Published.