Chlorine in PDB 4g81: Crystal Structure of A Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure

The structure of Crystal Structure of A Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure, PDB code: 4g81 was solved by M.W.Vetting, D.Wichelecki, L.L.Morisco, S.R.Wasserman, S.Sojitra, H.J.Imker, 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)	64.68 / 1.90
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.650, 94.197, 129.356, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 20.2

The binding sites of Chlorine atom in the Crystal Structure of A Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure (pdb code 4g81). 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 Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure, PDB code: 4g81:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure


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 Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:41.6 occ:1.00 ND2 D:ASN110 2.9 22.2 1.0 N D:GLU107 3.1 18.4 1.0 OH D:TYR99 3.3 20.9 1.0 CG D:GLU107 3.4 34.4 1.0 CE1 D:TYR99 3.6 17.4 1.0 CB D:GLU107 3.6 26.0 1.0 O D:GLU105 3.7 21.4 1.0 CD D:GLU107 3.8 44.4 1.0 CZ D:TYR99 3.8 21.7 1.0 CA D:GLU107 3.9 14.9 1.0 CA D:LEU106 3.9 16.2 1.0 CD1 D:LEU106 4.0 14.6 1.0 C D:LEU106 4.0 20.7 1.0 CG D:ASN110 4.0 26.2 1.0 OE1 D:GLU107 4.1 46.2 1.0 CG D:LYS101 4.2 19.6 1.0 CB D:ASN110 4.2 17.6 1.0 OE2 D:GLU107 4.4 51.6 1.0 CE D:LYS101 4.5 33.1 1.0 C D:GLU105 4.7 21.5 1.0 O D:HOH469 4.7 31.9 1.0 O D:GLU107 4.7 14.0 1.0 CD1 D:TYR99 4.7 14.7 1.0 CB D:LYS101 4.8 16.5 1.0 N D:LEU106 4.8 18.1 1.0 C D:GLU107 4.8 10.1 1.0 CD D:LYS101 4.9 25.7 1.0 CB D:LEU106 4.9 14.9 1.0 CG D:LEU106 4.9 13.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure


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 Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:94.0 occ:1.00 O B:HOH445 2.3 28.4 1.0 OE1 B:GLU75 2.7 60.6 1.0 CD B:GLU75 3.3 60.5 1.0 CG B:GLU75 3.3 53.2 1.0 CD2 B:LEU72 3.4 23.9 1.0 CB B:GLU75 3.6 38.9 1.0 OE2 B:GLU75 4.4 63.1 1.0 O B:LEU72 4.4 23.7 1.0 CA B:LEU72 4.4 21.9 1.0 CG B:LEU72 4.7 29.1 1.0 CB B:LEU72 4.8 24.2 1.0 CA B:GLU75 4.8 29.9 1.0 C B:LEU72 4.9 29.7 1.0 N B:ALA76 4.9 25.8 1.0 C B:GLU75 5.0 29.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure


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 Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:41.7 occ:1.00 ND2 B:ASN110 2.8 16.4 1.0 N B:GLU107 3.0 15.7 1.0 OH B:TYR99 3.3 23.9 1.0 CE1 B:TYR99 3.4 17.5 1.0 CB B:GLU107 3.6 19.6 1.0 CG B:GLU107 3.6 29.5 1.0 O B:GLU105 3.7 21.0 1.0 CZ B:TYR99 3.7 23.1 1.0 CA B:LEU106 3.8 13.9 1.0 CA B:GLU107 3.8 17.0 1.0 C B:LEU106 3.9 14.1 1.0 CG B:ASN110 3.9 15.1 1.0 CD B:GLU107 4.0 46.7 1.0 CD1 B:LEU106 4.0 12.2 1.0 CG B:LYS101 4.1 18.2 1.0 CB B:ASN110 4.2 13.5 1.0 OE1 B:GLU107 4.3 52.8 1.0 CE B:LYS101 4.3 33.4 1.0 OE2 B:GLU107 4.5 55.6 1.0 O B:GLU107 4.5 13.5 1.0 O B:HOH485 4.6 33.1 1.0 CD1 B:TYR99 4.6 13.8 1.0 C B:GLU105 4.6 20.5 1.0 CB B:LYS101 4.7 16.3 1.0 C B:GLU107 4.7 15.4 1.0 N B:LEU106 4.7 14.7 1.0 CD B:LYS101 4.8 25.3 1.0 CB B:LEU106 4.8 12.6 1.0 CG B:LEU106 4.9 13.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure


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 Hexonate Dehydrogenase Ortholog (Target Efi- 506402 From Salmonella Enterica, Unliganded Structure within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:36.1 occ:1.00 N C:GLU107 3.1 15.4 1.0 ND2 C:ASN110 3.1 19.0 1.0 OH C:TYR99 3.4 19.5 1.0 CE1 C:TYR99 3.6 14.0 1.0 O C:GLU105 3.6 19.1 1.0 OE1 C:GLU107 3.6 46.0 1.0 CB C:GLU107 3.7 15.1 1.0 CD C:GLU107 3.7 43.0 1.0 CA C:LEU106 3.9 14.0 1.0 CG C:GLU107 3.9 34.9 1.0 CZ C:TYR99 3.9 19.6 1.0 C C:LEU106 4.0 14.4 1.0 CG C:LYS101 4.0 21.5 1.0 CA C:GLU107 4.0 13.7 1.0 CD1 C:LEU106 4.0 11.2 1.0 CG C:ASN110 4.2 21.4 1.0 CE C:LYS101 4.2 25.4 1.0 OE2 C:GLU107 4.3 46.5 1.0 CB C:ASN110 4.4 13.4 1.0 CD C:LYS101 4.4 23.7 1.0 C C:GLU105 4.5 15.3 1.0 O C:HOH483 4.7 28.4 1.0 CB C:LYS101 4.7 12.7 1.0 N C:LEU106 4.7 12.7 1.0 CD1 C:TYR99 4.7 14.9 1.0 O C:GLU107 4.8 13.5 1.0 CB C:LEU106 4.8 10.7 1.0 CG C:LEU106 4.9 14.7 1.0 C C:GLU107 4.9 16.4 1.0

M.W.Vetting, D.Wichelecki, L.L.Morisco, S.R.Wasserman, S.Sojitra, H.J.Imker, J.A.Gerlt, S.C.Almo, Enzyme Function Initiative (Efi). Crystal Structure of A Hexonate Dehydrogenase Ortholog (Target Efi-506402 From Salmonella Enterica, Unliganded Structure To Be Published.