Chlorine in PDB 5a3o: Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom

The structure of Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom, PDB code: 5a3o was solved by R.Sommer, D.Hauck, A.Varrot, A.Audfray, A.Imberty, A.Titz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.25 / 1.60
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	44.954, 51.111, 52.348, 101.80, 99.40, 115.95
R / Rfree (%)	16.71 / 20.435

The structure of Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom also contains other interesting chemical elements:

Calcium

(Ca)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom (pdb code 5a3o). 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 the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom, PDB code: 5a3o:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom


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 the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:13.5 occ:1.00 OG A:SER78 2.7 4.8 1.0 O A:HOH2146 2.9 6.6 1.0 O A:HOH2007 3.0 5.3 1.0 N D:THR84 3.4 5.5 1.0 O A:HOH2016 3.4 6.3 1.0 CA D:THR84 3.5 5.5 1.0 O A:SER78 3.5 5.6 1.0 C A:SER78 3.7 5.0 1.0 CB A:SER78 3.7 4.8 1.0 NE2 A:GLN3 3.7 6.6 1.0 N D:ASN85 3.8 6.3 1.0 N A:ALA79 3.9 4.9 1.0 CE1 A:PHE6 4.0 5.4 1.0 CA A:ALA79 4.0 4.8 1.0 C D:THR84 4.1 5.8 1.0 CA A:SER78 4.3 4.9 1.0 C D:LEU83 4.4 5.4 1.0 N A:GLY4 4.5 6.0 1.0 O A:VAL5 4.5 5.5 1.0 CD A:GLN3 4.5 6.3 1.0 CD1 A:PHE6 4.5 5.4 1.0 O A:THR2 4.6 8.2 1.0 CA A:GLN3 4.6 6.5 1.0 CB D:THR84 4.7 5.6 1.0 C A:ALA79 4.7 5.0 1.0 CZ A:PHE6 4.8 5.5 1.0 O D:ILE82 4.8 4.5 1.0 CA D:ASN85 4.8 6.5 1.0 CA D:LEU83 4.9 5.3 1.0 N A:SER78 4.9 4.9 1.0 OE1 A:GLN3 5.0 6.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom


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 the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:14.2 occ:1.00 OG B:SER78 2.7 4.6 1.0 O B:HOH2122 2.9 6.5 1.0 O B:HOH2007 3.0 5.1 1.0 O B:HOH2014 3.4 5.3 1.0 N C:THR84 3.4 5.2 1.0 CA C:THR84 3.5 5.8 1.0 O B:SER78 3.5 4.6 1.0 C B:SER78 3.7 4.6 1.0 CB B:SER78 3.7 4.8 1.0 NE2 B:GLN3 3.7 6.5 1.0 N C:ASN85 3.8 6.2 1.0 CE1 B:PHE6 3.9 7.2 1.0 N B:ALA79 4.0 4.4 1.0 CA B:ALA79 4.0 4.5 1.0 C C:THR84 4.0 6.0 1.0 CA B:SER78 4.3 4.6 1.0 O B:VAL5 4.4 6.1 1.0 C C:LEU83 4.5 4.9 1.0 CD1 B:PHE6 4.5 7.0 1.0 N B:GLY4 4.5 6.7 1.0 CD B:GLN3 4.6 6.6 1.0 O B:THR2 4.6 8.0 1.0 CA B:GLN3 4.6 7.1 1.0 CB C:THR84 4.7 6.2 1.0 C B:ALA79 4.8 4.5 1.0 CZ B:PHE6 4.8 7.2 1.0 O C:ILE82 4.8 4.5 1.0 CA C:ASN85 4.8 6.6 1.0 CA C:LEU83 4.9 4.9 1.0 N B:SER78 5.0 4.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom


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 the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl203 b:12.3 occ:1.00 OG C:SER78 2.8 4.5 1.0 O B:HOH2123 2.9 5.8 1.0 O C:HOH2003 3.0 6.6 1.0 O B:HOH2124 3.4 6.3 1.0 N B:THR84 3.5 5.0 1.0 CA B:THR84 3.5 5.4 1.0 O C:SER78 3.6 4.4 1.0 NE2 C:GLN3 3.6 5.2 1.0 C C:SER78 3.7 4.8 1.0 CB C:SER78 3.8 4.7 1.0 N B:ASN85 3.8 5.8 1.0 CE1 C:PHE6 4.0 5.4 1.0 N C:ALA79 4.0 4.6 1.0 CA C:ALA79 4.0 4.9 1.0 C B:THR84 4.1 5.5 1.0 CA C:SER78 4.4 4.8 1.0 C B:LEU83 4.5 4.9 1.0 N C:GLY4 4.5 5.5 1.0 O C:VAL5 4.5 5.8 1.0 CD C:GLN3 4.5 5.0 1.0 O C:THR2 4.5 8.1 1.0 CD1 C:PHE6 4.6 5.5 1.0 CA C:GLN3 4.6 5.5 1.0 CB B:THR84 4.7 5.4 1.0 C C:ALA79 4.7 5.1 1.0 O B:ILE82 4.8 4.7 1.0 CZ C:PHE6 4.8 5.6 1.0 CA B:ASN85 4.9 6.0 1.0 CA B:LEU83 4.9 4.8 1.0 OE1 C:GLN3 5.0 4.5 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom


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 the Lecb Lectin From Pseudomonas Aeruginosa in Complex with Methyl 6-(Cinnamido)-6-Deoxy- Alpha-D-Mannopyranoside at 1.6 Ansgtrom within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl203 b:12.9 occ:1.00 OG D:SER78 2.8 5.0 1.0 O A:HOH2147 2.9 5.9 1.0 O D:HOH2006 3.0 6.2 1.0 N A:THR84 3.4 4.5 1.0 O A:HOH2148 3.5 5.9 1.0 CA A:THR84 3.5 4.9 1.0 O D:SER78 3.6 4.8 1.0 C D:SER78 3.7 4.8 1.0 NE2 D:GLN3 3.7 7.2 1.0 CB D:SER78 3.7 5.0 1.0 N A:ASN85 3.7 5.3 1.0 CE1 D:PHE6 3.9 6.6 1.0 N D:ALA79 3.9 4.6 1.0 CA D:ALA79 4.0 4.6 1.0 C A:THR84 4.0 5.1 1.0 CA D:SER78 4.3 4.9 1.0 C A:LEU83 4.4 5.0 1.0 O D:VAL5 4.5 6.2 1.0 CD1 D:PHE6 4.5 6.5 1.0 CD D:GLN3 4.5 6.8 1.0 O D:THR2 4.6 6.6 1.0 N D:GLY4 4.6 6.3 1.0 CB A:THR84 4.7 4.7 1.0 CA D:GLN3 4.7 6.5 1.0 C D:ALA79 4.7 4.8 1.0 CZ D:PHE6 4.8 6.4 1.0 CA A:ASN85 4.8 5.9 1.0 O A:ILE82 4.8 5.0 1.0 CA A:LEU83 4.9 4.9 1.0 N D:SER78 5.0 5.1 1.0 CB A:ASN85 5.0 6.0 1.0

R.Sommer, D.Hauck, A.Varrot, S.Wagner, A.Audfray, A.Prestel, H.M.Moleer, A.Imberty, A.Titz. Cinnamide Derivatives of D-Mannose As Inhibitors of the Bacterial Virulence Factor Lecb From Pseudomonas Aeruginosa Chemistryopen V. 4 756 2015.
ISSN: ISSN 2191-1363
PubMed: 27308201
DOI: 10.1002/OPEN.201500162