Chlorine in PDB 4wut: Crystal Structure of An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose

The structure of Crystal Structure of An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose, PDB code: 4wut 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)	26.93 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.188, 69.367, 92.434, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 20.7

The structure of Crystal Structure of An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose (pdb code 4wut). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose, PDB code: 4wut:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose


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 An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:14.6 occ:1.00 H A:ALA69 2.4 9.9 1.0 H A:ILE68 2.7 11.9 1.0 O A:HOH856 3.1 31.0 1.0 HB A:ILE68 3.1 13.7 1.0 N A:ALA69 3.3 8.3 1.0 O A:HOH612 3.3 12.7 1.0 N A:ILE68 3.3 9.9 1.0 HB2 A:ALA69 3.5 13.2 1.0 HB3 A:ALA69 3.5 13.2 1.0 HG12 A:ILE68 3.6 28.1 1.0 HA A:ALA67 3.6 11.6 1.0 O A:SER66 3.8 11.8 1.0 CB A:ILE68 3.8 11.4 1.0 CB A:ALA69 3.9 11.0 1.0 CA A:ILE68 3.9 8.6 1.0 C A:ILE68 4.1 7.7 1.0 C A:ALA67 4.2 10.0 1.0 CA A:ALA69 4.2 10.2 1.0 CG1 A:ILE68 4.2 23.4 1.0 O A:HOH717 4.3 29.3 1.0 CA A:ALA67 4.4 9.7 1.0 H A:ASP70 4.5 10.8 1.0 O A:HOH603 4.6 20.6 1.0 HG13 A:ILE68 4.6 28.1 1.0 HA A:ALA69 4.8 12.3 1.0 HB1 A:ALA69 4.8 13.2 1.0 C A:SER66 4.8 10.1 1.0 HA A:ILE68 4.9 10.3 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose


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 An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:18.9 occ:1.00 HD21 A:ASN133 2.5 13.4 1.0 HB2 A:ASN133 2.8 14.5 1.0 H A:ASN133 2.9 15.2 1.0 O A:HOH618 3.0 14.5 1.0 O A:HOH669 3.1 21.7 1.0 O A:HOH642 3.1 23.3 1.0 O A:HOH627 3.2 17.8 1.0 ND2 A:ASN133 3.3 11.2 1.0 O A:HOH756 3.4 30.5 1.0 O A:THR131 3.7 12.8 1.0 CB A:ASN133 3.7 12.1 1.0 N A:ASN133 3.7 12.7 1.0 HZ A:PHE128 3.9 20.7 1.0 HE2 A:PHE128 3.9 22.0 1.0 HD22 A:ASN133 3.9 13.4 1.0 CG A:ASN133 4.0 12.2 1.0 HA A:ASP132 4.2 18.7 1.0 O A:HOH765 4.2 43.0 1.0 CA A:ASN133 4.3 11.7 1.0 HA A:SER165 4.3 9.0 1.0 HB3 A:MSE116 4.3 16.5 1.0 HB3 A:ASN133 4.4 14.5 1.0 H A:LYS134 4.4 16.0 1.0 HG2 A:MSE116 4.5 17.4 1.0 HA3 A:GLY168 4.5 18.6 1.0 CZ A:PHE128 4.6 17.2 1.0 CE2 A:PHE128 4.6 18.3 1.0 HB3 A:ALA130 4.7 14.9 1.0 HB1 A:ALA130 4.7 14.9 1.0 C A:ASP132 4.8 15.6 1.0 C A:THR131 4.8 12.9 1.0 H A:MSE116 4.9 13.7 1.0 CA A:ASP132 4.9 15.6 1.0 O A:GLY164 5.0 12.0 1.0 O A:HOH708 5.0 27.1 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose


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 An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:21.6 occ:1.00 H A:GLY164 2.2 12.9 1.0 HB3 A:SER115 2.6 12.6 1.0 HA3 A:GLY164 2.8 10.6 1.0 O A:PRO90 2.8 8.9 1.0 O A:MSE116 2.8 12.6 1.0 HD3 A:PRO93 2.9 8.4 1.0 HG2 A:PRO90 2.9 11.1 1.0 N A:GLY164 2.9 10.8 1.0 N A:PRO93 3.3 7.2 1.0 HA A:PRO93 3.3 8.6 1.0 C A:ASP92 3.3 6.3 1.0 CA A:GLY164 3.3 8.8 1.0 HB2 A:PRO90 3.4 9.5 1.0 HB3 A:PRO93 3.5 11.9 1.0 HA A:ASP92 3.5 8.0 1.0 CD A:PRO93 3.5 7.0 1.0 CB A:SER115 3.5 10.5 1.0 N A:ASP92 3.6 7.9 1.0 CA A:PRO93 3.7 7.2 1.0 CA A:ASP92 3.7 6.7 1.0 HB2 A:SER115 3.7 12.6 1.0 C A:PRO90 3.7 7.5 1.0 O A:ASP92 3.7 9.4 1.0 HA2 A:GLY164 3.7 10.6 1.0 H A:ASP92 3.7 9.4 1.0 CG A:PRO90 3.8 9.2 1.0 HA A:ALA163 3.9 12.3 1.0 CB A:PRO93 4.0 9.9 1.0 C A:MSE116 4.0 12.5 1.0 CB A:PRO90 4.0 7.9 1.0 C A:SER91 4.0 8.6 1.0 C A:SER115 4.1 11.5 1.0 C A:ALA163 4.1 10.3 1.0 O A:SER115 4.2 10.4 1.0 CG A:PRO93 4.2 12.3 1.0 HG3 A:PRO90 4.3 11.1 1.0 N A:MSE116 4.3 11.4 1.0 HD2 A:PRO93 4.3 8.4 1.0 HG3 A:PRO93 4.3 14.8 1.0 OG A:SER115 4.3 16.8 1.0 CA A:SER115 4.4 11.1 1.0 HB1 A:ALA163 4.4 16.6 1.0 CA A:PRO90 4.4 7.5 1.0 O A:SER91 4.5 8.3 1.0 HD23 A:LEU117 4.5 14.9 1.0 CA A:ALA163 4.5 10.2 1.0 H A:SER165 4.5 11.3 1.0 N A:SER91 4.5 8.0 1.0 HG3 A:MSE116 4.5 17.4 1.0 HE2 A:LYS31 4.5 11.7 1.0 H A:MSE116 4.5 13.7 1.0 HA A:SER91 4.6 10.9 1.0 HA A:LEU117 4.6 16.6 1.0 C A:GLY164 4.6 11.0 1.0 CA A:SER91 4.7 9.1 1.0 HA A:SER115 4.8 13.3 1.0 CA A:MSE116 4.8 12.2 1.0 HD2 A:PRO90 4.8 11.4 1.0 CD A:PRO90 4.8 9.5 1.0 HB2 A:PRO93 4.9 11.9 1.0 HB3 A:PRO90 4.9 9.5 1.0 N A:SER165 4.9 9.4 1.0 N A:PRO90 4.9 8.5 1.0 HG A:SER115 5.0 20.2 1.0 CB A:ALA163 5.0 13.9 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 An Abc Transporter Solute Binding Protein (IPR025997) From Agrobacterium Vitis (AVI_5133, Target Efi-511220) with Bound D-Fucose To Be Published.