Chlorine in PDB 4x5r: Crystal Structure of Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative

The structure of Crystal Structure of Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative, PDB code: 4x5r was solved by R.C.Preston, R.P.Jakob, B.Fiege, P.Zihlmann, S.Rabbani, O.Schwardt, X.Jiang, B.Ernst, T.Maier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.04 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.290, 96.930, 97.860, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 20.4

The binding sites of Chlorine atom in the Crystal Structure of Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative (pdb code 4x5r). 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 Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative, PDB code: 4x5r:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative


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 Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:9.7 occ:1.00 CL A:3XO301 0.0 9.7 1.0 C5 A:3XO301 1.7 11.1 1.0 C A:3XO301 2.7 9.8 1.0 C4 A:3XO301 2.7 9.4 1.0 H6 A:3XO301 2.8 11.3 1.0 O A:3XO301 2.9 8.7 1.0 HD11 A:ILE52 3.2 10.8 1.0 HD13 A:ILE52 3.5 10.8 1.0 H19 A:3XO301 3.5 9.5 1.0 HD21 A:ASN138 3.6 15.7 1.0 H2 A:3XO301 3.6 15.4 1.0 HD2 A:TYR137 3.6 21.3 1.0 HD12 A:ILE52 3.6 10.8 1.0 CD1 A:ILE52 3.6 9.0 1.0 HE2 A:TYR137 3.7 20.6 1.0 HD22 A:ASN138 3.9 15.7 1.0 C1 A:3XO301 4.0 8.8 1.0 C3 A:3XO301 4.0 10.2 1.0 ND2 A:ASN138 4.0 13.1 1.0 CD2 A:TYR137 4.0 17.7 1.0 CE2 A:TYR137 4.1 17.1 1.0 C15 A:3XO301 4.2 10.1 1.0 HD2 A:TYR48 4.2 12.6 1.0 O2 A:3XO301 4.5 14.5 1.0 C2 A:3XO301 4.5 11.5 1.0 C16 A:3XO301 4.5 7.9 1.0 H20 A:3XO301 4.5 11.6 1.0 C18 A:3XO301 4.5 12.9 1.0 O3 A:3XO301 4.7 9.3 1.0 H3 A:3XO301 4.7 13.9 1.0 C19 A:3XO301 4.8 11.6 1.0 H4 A:3XO301 4.8 10.6 1.0 H A:3XO301 4.9 12.1 1.0 OD2 A:ASP140 5.0 9.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative


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 Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:14.1 occ:1.00 CL B:3XO301 0.0 14.1 1.0 C5 B:3XO301 1.7 14.4 1.0 C B:3XO301 2.6 13.9 1.0 C4 B:3XO301 2.7 16.0 1.0 O B:3XO301 2.8 13.1 1.0 H6 B:3XO301 2.9 19.2 1.0 HD11 B:ILE52 3.1 18.2 1.0 H19 B:3XO301 3.3 11.1 1.0 H2 B:3XO301 3.3 12.0 1.0 HE2 B:TYR137 3.4 18.6 1.0 HD21 B:ASN138 3.4 17.7 1.0 HD13 B:ILE52 3.5 18.2 1.0 CD1 B:ILE52 3.6 15.2 1.0 HD12 B:ILE52 3.6 18.2 1.0 HD2 B:TYR137 3.6 18.0 1.0 HD22 B:ASN138 3.7 17.7 1.0 ND2 B:ASN138 3.8 14.7 1.0 CE2 B:TYR137 3.8 15.5 1.0 C1 B:3XO301 3.9 9.9 1.0 CD2 B:TYR137 4.0 15.0 1.0 C3 B:3XO301 4.0 17.8 1.0 C15 B:3XO301 4.2 10.0 1.0 HD2 B:TYR48 4.3 23.3 1.0 C16 B:3XO301 4.3 9.2 1.0 C18 B:3XO301 4.3 10.0 1.0 H20 B:3XO301 4.3 13.1 1.0 O B:HOH451 4.3 19.8 1.0 O B:HOH418 4.3 37.7 1.0 C2 B:3XO301 4.5 14.3 1.0 O2 B:3XO301 4.6 32.6 1.0 H3 B:3XO301 4.6 13.5 1.0 C19 B:3XO301 4.6 11.2 1.0 O3 B:3XO301 4.6 8.0 1.0 OD2 B:ASP140 4.8 13.9 1.0 C17 B:3XO301 4.8 10.7 1.0 H4 B:3XO301 4.8 11.9 1.0 CZ B:TYR137 4.8 16.5 1.0 CG B:ASN138 4.9 13.1 1.0 HH B:TYR137 4.9 29.7 1.0 H B:3XO301 5.0 12.0 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative


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 Fimh in Complex with A Squaryl-Phenyl Alpha-D- Mannopyranoside Derivative within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:12.8 occ:1.00 CL C:3XO301 0.0 12.8 1.0 C5 C:3XO301 1.7 8.3 1.0 C4 C:3XO301 2.6 8.9 1.0 C C:3XO301 2.7 10.3 1.0 H6 C:3XO301 2.8 10.7 1.0 O C:3XO301 2.9 10.9 1.0 HD11 C:ILE52 3.2 16.0 1.0 HD21 C:ASN138 3.3 14.0 1.0 HD2 C:TYR137 3.5 17.7 1.0 HD13 C:ILE52 3.5 16.0 1.0 H2 C:3XO301 3.5 13.1 1.0 H19 C:3XO301 3.5 10.6 1.0 HE2 C:TYR137 3.6 22.4 1.0 HD22 C:ASN138 3.6 14.0 1.0 CD1 C:ILE52 3.7 13.3 1.0 ND2 C:ASN138 3.7 11.7 1.0 HD12 C:ILE52 3.9 16.0 1.0 C3 C:3XO301 3.9 12.4 1.0 C1 C:3XO301 4.0 11.5 1.0 CD2 C:TYR137 4.0 14.8 1.0 CE2 C:TYR137 4.1 18.7 1.0 C15 C:3XO301 4.2 10.1 1.0 O C:HOH419 4.3 23.1 1.0 O2 C:3XO301 4.4 31.0 1.0 HD2 C:TYR48 4.4 53.7 1.0 C2 C:3XO301 4.5 9.4 1.0 C18 C:3XO301 4.5 10.9 1.0 C16 C:3XO301 4.5 8.8 1.0 H20 C:3XO301 4.5 11.4 1.0 H3 C:3XO301 4.7 8.6 1.0 OD2 C:ASP140 4.7 12.4 1.0 C19 C:3XO301 4.7 7.2 1.0 O3 C:3XO301 4.8 9.5 1.0 H4 C:3XO301 4.9 13.8 1.0 CG C:ASN138 4.9 12.7 1.0 HD21 C:ASN135 5.0 14.0 1.0 H C:3XO301 5.0 12.2 1.0

B.Fiege, S.Rabbani, R.C.Preston, R.P.Jakob, P.Zihlmann, O.Schwardt, X.Jiang, T.Maier, B.Ernst. The Tyrosine Gate of the Bacterial Lectin Fimh: A Conformational Analysis By uc(Nmr) Spectroscopy and X-Ray Crystallography. Chembiochem V. 16 1235 2015.
ISSN: ESSN 1439-7633
PubMed: 25940742
DOI: 10.1002/CBIC.201402714