Chlorine in PDB 4nq8: Crystal Structure of A Trap Periplasmic Solute Binding Protein From Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate

The structure of Crystal Structure of A Trap Periplasmic Solute Binding Protein From Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate, PDB code: 4nq8 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)	25.30 / 1.50
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	39.004, 56.352, 75.609, 99.21, 92.01, 106.23
R / Rfree (%)	15.8 / 18.4

The binding sites of Chlorine atom in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate (pdb code 4nq8). 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 Trap Periplasmic Solute Binding Protein From Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate, PDB code: 4nq8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate


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 Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:33.3 occ:1.00 HE22 A:GLN126 2.0 21.2 1.0 NE2 A:GLN126 2.8 17.6 1.0 O A:HOH514 2.8 12.9 1.0 O A:HOH733 3.2 24.4 1.0 HE21 A:GLN126 3.2 21.2 1.0 HA A:ALA141 3.2 12.2 1.0 O A:HOH725 3.3 28.5 1.0 O A:LEU140 3.5 12.9 1.0 HD11 A:LEU129 3.6 18.1 1.0 HD12 A:LEU129 3.6 18.1 1.0 CD A:GLN126 3.7 20.2 1.0 HD13 A:LEU129 3.7 18.1 1.0 OE1 A:GLN126 3.8 19.1 1.0 HB2 A:ALA141 3.8 13.4 1.0 CD1 A:LEU129 3.8 15.1 1.0 CA A:ALA141 4.1 10.2 1.0 HB1 A:ALA141 4.1 13.4 1.0 CB A:ALA141 4.2 11.2 1.0 O A:HOH837 4.3 34.7 1.0 H A:TRP142 4.4 12.1 1.0 C A:LEU140 4.5 11.8 1.0 O A:HOH626 4.5 28.8 1.0 HB2 A:LYS261 4.7 19.4 1.0 O A:HOH585 4.7 24.4 1.0 N A:ALA141 4.8 10.3 1.0 O A:HOH537 4.9 16.6 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of A Trap Periplasmic Solute Binding Protein From Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate


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 Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:31.6 occ:1.00 HD21 B:ASN273 2.0 24.8 1.0 HB3 B:ASN273 2.8 19.7 1.0 ND2 B:ASN273 2.9 20.6 1.0 O B:HOH613 3.0 26.2 1.0 O B:TYR270 3.1 14.4 1.0 HB B:ILE274 3.2 22.1 1.0 HA B:TYR270 3.3 18.4 1.0 HD22 B:ASN273 3.3 24.8 1.0 H B:ILE274 3.5 19.2 1.0 CG B:TYR270 3.6 14.5 1.0 CD2 B:TYR270 3.6 19.6 1.0 CD1 B:TYR270 3.6 16.0 1.0 CB B:ASN273 3.6 16.4 1.0 CE2 B:TYR270 3.7 17.5 1.0 CE1 B:TYR270 3.7 17.2 1.0 CG B:ASN273 3.7 17.2 1.0 CZ B:TYR270 3.8 18.5 1.0 N B:ILE274 3.8 16.0 1.0 C B:TYR270 3.8 15.2 1.0 CA B:TYR270 3.9 15.3 1.0 HD2 B:TYR270 4.0 23.6 1.0 HD1 B:TYR270 4.0 19.2 1.0 CB B:ILE274 4.1 18.4 1.0 HE2 B:TYR270 4.2 21.0 1.0 HE1 B:TYR270 4.2 20.6 1.0 HD13 B:ILE274 4.2 25.6 1.0 HB2 B:ASN273 4.3 19.7 1.0 CB B:TYR270 4.3 15.0 1.0 HA B:ILE274 4.3 18.7 1.0 C B:ASN273 4.4 15.4 1.0 CA B:ILE274 4.4 15.6 1.0 CA B:ASN273 4.5 16.0 1.0 OH B:TYR270 4.5 19.5 1.0 HG22 B:ILE274 4.6 24.6 1.0 H B:ASN273 4.7 18.5 1.0 HB2 B:TYR270 4.7 18.1 1.0 CG2 B:ILE274 4.9 20.5 1.0 OD1 B:ASN273 4.9 18.4 1.0 CD1 B:ILE274 4.9 21.3 1.0 O B:HOH795 5.0 36.3 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 Bordetella Bronchispeptica (BB3421), Target Efi-510039, with Density Modeled As Pantoate To Be Published.