Chlorine in PDB 3mcy: Crystal Structure of Fimh Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester.

The structure of Crystal Structure of Fimh Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester., PDB code: 3mcy was solved by B.A.Ford, S.J.Hultgren, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.95 / 2.90
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	198.820, 198.820, 198.820, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.5

The structure of Crystal Structure of Fimh Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester. also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Fimh Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester. (pdb code 3mcy). 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 Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester., PDB code: 3mcy:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Fimh Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester.


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 Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl185 b:57.7 occ:1.00 CE1 A:HIS45 3.6 44.5 1.0 O A:CYS3 3.7 42.6 1.0 CB A:LYS4 3.8 44.5 1.0 C A:CYS3 4.0 42.3 1.0 O A:HOH209 4.0 50.7 1.0 OD2 A:ASP100 4.0 47.3 1.0 ND1 A:HIS45 4.1 44.0 1.0 CB A:ALA10 4.3 39.6 1.0 CG A:LYS4 4.3 45.9 1.0 CB A:ALA2 4.4 40.4 1.0 N A:LYS4 4.4 41.3 1.0 N A:CYS3 4.5 39.2 1.0 CA A:CYS3 4.6 42.1 1.0 CA A:LYS4 4.6 43.6 1.0 C A:ALA2 4.6 38.9 1.0 NE2 A:HIS45 4.8 42.1 1.0 CD A:LYS4 4.8 50.3 1.0 O A:ALA2 4.9 39.6 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Fimh Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester.


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 Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl185 b:57.4 occ:1.00 O B:HOH226 3.4 61.0 1.0 CE1 B:HIS45 3.5 57.0 1.0 O B:CYS3 3.8 51.5 1.0 ND1 B:HIS45 3.9 53.1 1.0 CB B:LYS4 4.0 53.9 1.0 C B:CYS3 4.0 52.4 1.0 O B:HOH230 4.3 63.6 1.0 OD1 B:ASP100 4.3 55.1 1.0 CB B:ALA2 4.3 52.6 1.0 CG B:LYS4 4.4 55.1 1.0 OD2 B:ASP100 4.4 58.2 1.0 N B:LYS4 4.5 51.8 1.0 C B:ALA2 4.5 52.5 1.0 CD B:LYS4 4.5 58.6 1.0 CB B:ALA10 4.6 48.3 1.0 N B:CYS3 4.6 51.4 1.0 O B:ALA2 4.6 52.9 1.0 CA B:CYS3 4.6 51.3 1.0 NE2 B:HIS45 4.7 57.8 1.0 CA B:LYS4 4.8 51.8 1.0 CG B:ASP100 4.8 56.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Fimh Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester.


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 Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester. within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl185 b:55.7 occ:1.00 CE1 C:HIS45 3.5 48.5 1.0 CG C:LYS4 3.6 54.8 1.0 O C:HOH212 3.8 54.9 1.0 ND1 C:HIS45 3.9 48.4 1.0 CB C:LYS4 4.0 51.8 1.0 OD2 C:ASP100 4.1 56.3 1.0 OD1 C:ASP100 4.2 52.6 1.0 CD C:LYS4 4.2 55.7 1.0 C C:CYS3 4.4 49.2 1.0 O C:CYS3 4.5 48.1 1.0 N C:LYS4 4.5 49.9 1.0 CG C:ASP100 4.5 54.7 1.0 CB C:ALA10 4.6 45.4 1.0 NE2 C:HIS45 4.7 46.8 1.0 N C:CYS3 4.7 49.6 1.0 O C:ALA2 4.8 49.7 1.0 C C:ALA2 4.8 48.3 1.0 CB C:ALA2 4.8 45.6 1.0 CA C:CYS3 4.8 49.9 1.0 CA C:LYS4 4.9 51.0 1.0

Z.Han, J.S.Pinkner, B.Ford, R.Obermann, W.Nolan, S.A.Wildman, D.Hobbs, T.Ellenberger, C.K.Cusumano, S.J.Hultgren, J.W.Janetka. Structure-Based Drug Design and Optimization of Mannoside Bacterial Fimh Antagonists. J.Med.Chem. V. 53 4779 2010.
ISSN: ISSN 0022-2623
PubMed: 20507142
DOI: 10.1021/JM100438S