Calcium 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:

Chlorine

(Cl)

3 atoms

The binding sites of Calcium 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 Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of Fimh Lectin Domain Bound to Biphenyl Mannoside Meta-Methyl Ester., PDB code: 3mcy:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 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 Calcium with other atoms in the Ca 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:Ca184 b:50.6 occ:1.00 O A:HOH209 2.2 50.7 1.0 O A:HOH210 2.3 44.0 1.0 OD1 A:ASP47 2.4 41.6 1.0 NE2 A:HIS45 2.4 42.1 1.0 O A:HOH211 2.5 44.4 1.0 O A:HOH237 2.6 42.5 1.0 CE1 A:HIS45 3.2 44.5 1.0 CD2 A:HIS45 3.4 43.1 1.0 CG A:ASP47 3.4 42.0 1.0 OD2 A:ASP47 3.8 40.9 1.0 O A:HOH245 4.3 43.8 1.0 ND1 A:HIS45 4.4 44.0 1.0 CG A:HIS45 4.5 43.3 1.0 CB A:ASP47 4.7 42.2 1.0 CB A:ALA2 4.9 40.4 1.0 O A:HOH196 4.9 41.5 1.0 O A:HOH204 4.9 45.4 1.0

Calcium binding site 2 out of 4 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 Calcium with other atoms in the Ca 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 D:Ca183 b:61.5 occ:1.00 OD2 D:ASP47 2.2 78.0 1.0 NE2 D:HIS45 2.5 72.8 1.0 CG D:ASP47 3.3 78.2 1.0 O D:HOH186 3.3 73.3 1.0 CE1 D:HIS45 3.3 73.2 1.0 CD2 D:HIS45 3.6 72.6 1.0 OD1 D:ASP47 3.8 79.1 1.0 CB D:ASP47 4.5 75.9 1.0 ND1 D:HIS45 4.5 71.8 1.0 CG D:HIS45 4.7 71.3 1.0 O D:HOH198 4.7 66.8 1.0 CB D:ALA2 4.9 74.3 1.0

Calcium binding site 3 out of 4 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 Calcium with other atoms in the Ca 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 B:Ca184 b:52.4 occ:1.00 O B:HOH214 2.2 66.5 1.0 OD1 B:ASP47 2.2 62.8 1.0 O B:HOH230 2.3 63.6 1.0 NE2 B:HIS45 2.3 57.8 1.0 O B:HOH236 2.4 59.3 1.0 O B:HOH204 2.4 61.6 1.0 CE1 B:HIS45 3.2 57.0 1.0 CD2 B:HIS45 3.3 57.0 1.0 CG B:ASP47 3.4 62.8 1.0 OD2 B:ASP47 3.9 59.3 1.0 ND1 B:HIS45 4.3 53.1 1.0 CG B:HIS45 4.4 54.6 1.0 CB B:ASP47 4.6 61.0 1.0 O B:HOH231 4.8 57.5 1.0 O B:HOH206 5.0 55.8 1.0 CA B:ASP47 5.0 60.7 1.0

Calcium binding site 4 out of 4 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 Calcium with other atoms in the Ca binding site number 4 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:Ca184 b:51.9 occ:1.00 O C:HOH212 2.3 54.9 1.0 OD1 C:ASP47 2.4 45.7 1.0 O C:HOH195 2.4 52.9 1.0 O C:HOH196 2.5 47.2 1.0 NE2 C:HIS45 2.8 46.8 1.0 O C:HOH209 3.1 51.1 1.0 CG C:ASP47 3.5 47.7 1.0 CE1 C:HIS45 3.6 48.5 1.0 CD2 C:HIS45 3.8 47.9 1.0 OD2 C:ASP47 3.9 48.1 1.0 O A:HOH203 4.2 45.7 1.0 O A:HOH213 4.3 46.4 1.0 CB C:ASP47 4.7 47.7 1.0 O C:HOH192 4.8 41.8 1.0 ND1 C:HIS45 4.8 48.4 1.0 CG C:HIS45 4.9 47.8 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