Calcium in PDB 4lke: Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution

The structure of Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution, PDB code: 4lke was solved by R.U.Kadam, A.Stocker, J.-L.Reymond, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.11 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.524, 64.427, 155.462, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 22.3

The binding sites of Calcium atom in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution (pdb code 4lke). 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 Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution, PDB code: 4lke:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution


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 Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:18.1 occ:1.00 O A:THR104 2.3 18.7 1.0 O A:TYR36 2.4 17.8 1.0 O3 A:GAL201 2.4 16.0 1.0 OD1 A:ASN108 2.4 16.8 1.0 OD2 A:ASP100 2.5 15.7 1.0 O4 A:GAL201 2.5 15.1 1.0 OD1 A:ASN107 2.5 21.9 1.0 C3 A:GAL201 3.4 17.6 1.0 C4 A:GAL201 3.4 19.8 1.0 C A:TYR36 3.4 19.1 1.0 C A:THR104 3.5 21.2 1.0 CG A:ASN108 3.5 19.4 1.0 CG A:ASP100 3.5 19.5 1.0 OG1 A:THR104 3.6 16.2 1.0 CG A:ASN107 3.6 19.7 1.0 OD1 A:ASP100 3.9 16.9 1.0 CA A:TYR36 3.9 16.1 1.0 C2 A:GAL201 3.9 18.7 1.0 CB A:THR104 3.9 19.2 1.0 ND2 A:ASN108 4.0 19.1 1.0 ND2 A:ASN107 4.0 20.4 1.0 CB A:TYR36 4.1 16.2 1.0 CA A:THR104 4.4 17.8 1.0 N A:TYR105 4.4 19.2 1.0 CA A:TYR105 4.4 18.4 1.0 N A:GLY37 4.5 17.3 1.0 N A:ASN108 4.5 18.9 1.0 O2 A:GAL201 4.7 20.3 1.0 O A:HOH307 4.7 21.1 1.0 CA A:GLY37 4.8 18.4 1.0 C A:ASN107 4.8 19.4 1.0 CB A:ASN108 4.8 17.1 1.0 C5 A:GAL201 4.8 21.3 1.0 C A:TYR105 4.8 20.1 1.0 N A:ASN107 4.8 17.9 1.0 CB A:ASP100 4.9 15.3 1.0 CB A:ASN107 4.9 21.1 1.0 CA A:ASN108 4.9 17.8 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution


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 Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:17.7 occ:1.00 O B:TYR36 2.4 17.1 1.0 O B:THR104 2.4 19.4 1.0 O3 B:GAL201 2.4 15.8 1.0 OD1 B:ASN108 2.5 19.1 1.0 O4 B:GAL201 2.5 15.2 1.0 OD2 B:ASP100 2.5 15.0 1.0 OD1 B:ASN107 2.5 21.3 1.0 C3 B:GAL201 3.3 16.0 1.0 C4 B:GAL201 3.3 16.0 1.0 C B:TYR36 3.4 19.2 1.0 C B:THR104 3.5 20.1 1.0 CG B:ASP100 3.5 18.9 1.0 CG B:ASN108 3.6 19.5 1.0 CG B:ASN107 3.6 18.4 1.0 OG1 B:THR104 3.6 16.4 1.0 C2 B:GAL201 3.8 18.9 1.0 OD1 B:ASP100 3.9 16.4 1.0 CA B:TYR36 3.9 17.2 1.0 CB B:THR104 3.9 19.5 1.0 ND2 B:ASN107 4.0 19.1 1.0 ND2 B:ASN108 4.0 18.9 1.0 CB B:TYR36 4.1 16.6 1.0 CA B:THR104 4.4 16.0 1.0 N B:TYR105 4.4 18.1 1.0 N B:GLY37 4.4 17.9 1.0 CA B:TYR105 4.4 18.5 1.0 O2 B:GAL201 4.6 17.0 1.0 O B:HOH309 4.6 18.8 1.0 N B:ASN108 4.6 20.8 1.0 C5 B:GAL201 4.7 18.6 1.0 CA B:GLY37 4.8 19.2 1.0 C B:ASN107 4.8 20.2 1.0 CB B:ASN108 4.8 17.1 1.0 C B:TYR105 4.8 20.0 1.0 CB B:ASP100 4.9 17.1 1.0 N B:ASN107 4.9 19.9 1.0 CB B:ASN107 4.9 20.3 1.0 CA B:ASN108 4.9 19.0 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution


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 Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca202 b:16.9 occ:1.00 O C:TYR36 2.4 17.8 1.0 O C:THR104 2.4 18.0 1.0 OD1 C:ASN108 2.5 18.9 1.0 OD1 C:ASN107 2.5 20.5 1.0 O3 C:GAL201 2.5 18.7 1.0 OD2 C:ASP100 2.5 14.0 1.0 O4 C:GAL201 2.6 14.8 1.0 C3 C:GAL201 3.3 16.9 1.0 C C:TYR36 3.3 19.3 1.0 C4 C:GAL201 3.4 17.3 1.0 C C:THR104 3.5 19.9 1.0 CG C:ASN108 3.5 17.8 1.0 CG C:ASN107 3.5 19.2 1.0 OG1 C:THR104 3.6 16.6 1.0 CG C:ASP100 3.6 18.8 1.0 CA C:TYR36 3.9 16.2 1.0 C2 C:GAL201 3.9 16.7 1.0 OD1 C:ASP100 3.9 15.1 1.0 ND2 C:ASN107 3.9 21.0 1.0 CB C:THR104 4.0 19.3 1.0 ND2 C:ASN108 4.0 17.1 1.0 CB C:TYR36 4.1 14.6 1.0 N C:TYR105 4.4 16.9 1.0 CA C:THR104 4.4 16.7 1.0 N C:GLY37 4.4 17.2 1.0 CA C:TYR105 4.4 16.7 1.0 O C:HOH325 4.5 24.9 1.0 N C:ASN108 4.5 18.6 1.0 O2 C:GAL201 4.7 20.0 1.0 CA C:GLY37 4.7 17.7 1.0 C C:ASN107 4.8 20.9 1.0 C C:TYR105 4.8 20.0 1.0 C5 C:GAL201 4.8 20.9 1.0 CB C:ASN108 4.8 16.0 1.0 N C:ASN107 4.8 17.4 1.0 CB C:ASN107 4.9 20.1 1.0 CA C:ASN108 4.9 19.1 1.0 CB C:ASP100 4.9 15.6 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution


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 Pseudomonas Aeruginosa Lectin Leca Complexed with Gala-Wri at 1.65 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca202 b:19.7 occ:1.00 O D:THR104 2.4 19.1 1.0 O D:TYR36 2.4 19.3 1.0 OD1 D:ASN108 2.5 19.5 1.0 O3 D:GAL201 2.5 19.3 1.0 OD2 D:ASP100 2.5 16.1 1.0 OD1 D:ASN107 2.5 22.2 1.0 O4 D:GAL201 2.6 17.1 1.0 C4 D:GAL201 3.3 17.2 1.0 C3 D:GAL201 3.4 21.6 1.0 C D:TYR36 3.4 20.1 1.0 C D:THR104 3.5 21.2 1.0 OG1 D:THR104 3.5 17.9 1.0 CG D:ASP100 3.5 18.4 1.0 CG D:ASN108 3.5 19.3 1.0 CG D:ASN107 3.6 19.7 1.0 OD1 D:ASP100 3.9 17.9 1.0 CB D:THR104 3.9 20.1 1.0 CA D:TYR36 3.9 17.5 1.0 ND2 D:ASN107 4.0 21.5 1.0 ND2 D:ASN108 4.0 19.8 1.0 C2 D:GAL201 4.0 20.6 1.0 CB D:TYR36 4.1 14.4 1.0 CA D:THR104 4.4 18.7 1.0 N D:TYR105 4.4 19.8 1.0 CA D:TYR105 4.4 20.0 1.0 N D:GLY37 4.5 18.0 1.0 O D:HOH349 4.5 24.4 1.0 N D:ASN108 4.6 20.0 1.0 O2 D:GAL201 4.7 23.0 1.0 CA D:GLY37 4.8 19.5 1.0 C5 D:GAL201 4.8 19.3 1.0 C D:TYR105 4.8 20.3 1.0 C D:ASN107 4.8 20.0 1.0 CB D:ASN108 4.8 17.9 1.0 CB D:ASP100 4.8 15.2 1.0 N D:ASN107 4.9 18.5 1.0 CB D:ASN107 4.9 21.9 1.0 CA D:ASN108 4.9 19.7 1.0

R.U.Kadam, M.Bergmann, D.Garg, G.Gabrieli, A.Stocker, T.Darbre, J.-L.Reymond. Structure-Based Optimization of the Terminal Tripeptide in Glycopeptide Dendrimer Inhibitors of Pseudomonas Aeruginosa Biofilms Targeting Leca. Chemistry V. 19 17054 2013.
ISSN: ISSN 0947-6539
PubMed: 24307364
DOI: 10.1002/CHEM.201302587