Calcium in PDB 7fio: Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor

The structure of Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor, PDB code: 7fio was solved by S.Kuhaudomlarp, E.Siebs, P.Da Silva Figueiredo Celestino Gomes, C.Fortin, D.Rognan, C.Rademacher, A.Imberty, A.Titz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.34 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.597, 52.677, 156.968, 90, 90, 90
R / Rfree (%)	17.7 / 21.2

The binding sites of Calcium atom in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor (pdb code 7fio). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor, PDB code: 7fio:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:27.6 occ:1.00 O A:TYR36 2.3 25.9 1.0 O A:THR104 2.3 29.1 1.0 OD1 A:ASN108 2.4 27.0 1.0 O4 A:4VH202 2.4 28.9 1.0 OD2 A:ASP100 2.4 23.2 1.0 OD1 A:ASN107 2.5 35.9 1.0 O3 A:4VH202 2.6 23.7 1.0 C A:TYR36 3.3 26.4 1.0 CG A:ASP100 3.4 17.1 1.0 CG A:ASN108 3.5 23.3 1.0 C A:THR104 3.5 34.8 1.0 CG A:ASN107 3.5 30.3 1.0 C3 A:4VH202 3.6 30.3 1.0 OG1 A:THR104 3.6 34.2 1.0 C4 A:4VH202 3.6 29.7 1.0 OD1 A:ASP100 3.8 24.5 1.0 ND2 A:ASN108 3.9 26.0 1.0 ND2 A:ASN107 3.9 29.9 1.0 CA A:TYR36 3.9 24.5 1.0 CB A:THR104 3.9 36.7 1.0 CB A:TYR36 4.1 23.2 1.0 C2 A:4VH202 4.1 28.5 1.0 CA A:THR104 4.3 31.1 1.0 N A:TYR105 4.4 33.5 1.0 CA A:TYR105 4.4 31.8 1.0 N A:GLY37 4.4 25.7 1.0 N A:ASN108 4.7 30.0 1.0 CA A:GLY37 4.7 24.6 1.0 O2 A:4VH202 4.7 33.3 1.0 C A:TYR105 4.7 32.5 1.0 CB A:ASN108 4.8 24.6 1.0 CB A:ASP100 4.8 21.8 1.0 C A:ASN107 4.8 29.8 1.0 CB A:ASN107 4.9 28.1 1.0 N A:ASN107 4.9 30.6 1.0 CA A:ASN108 5.0 28.4 1.0 C5 A:4VH202 5.0 32.3 1.0 O A:TYR105 5.0 30.0 1.0

Calcium binding site 2 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:20.8 occ:1.00 O B:THR104 2.3 23.0 1.0 O B:TYR36 2.4 22.3 1.0 O3 B:4VH202 2.4 22.0 1.0 OD1 B:ASN108 2.4 23.2 1.0 OD2 B:ASP100 2.4 18.3 1.0 OD1 B:ASN107 2.4 26.2 1.0 O4 B:4VH202 2.5 21.0 1.0 C3 B:4VH202 3.4 22.9 1.0 C B:TYR36 3.4 20.6 1.0 C4 B:4VH202 3.4 23.0 1.0 CG B:ASP100 3.4 15.7 1.0 C B:THR104 3.4 23.6 1.0 OG1 B:THR104 3.5 24.5 1.0 CG B:ASN107 3.5 24.8 1.0 CG B:ASN108 3.5 18.9 1.0 OD1 B:ASP100 3.8 19.3 1.0 CB B:THR104 3.9 26.4 1.0 ND2 B:ASN108 3.9 19.9 1.0 CA B:TYR36 3.9 17.7 1.0 ND2 B:ASN107 4.0 25.7 1.0 C2 B:4VH202 4.0 23.2 1.0 CB B:TYR36 4.1 20.0 1.0 CA B:THR104 4.3 23.7 1.0 N B:TYR105 4.3 21.9 1.0 CA B:TYR105 4.4 21.0 1.0 N B:GLY37 4.4 20.6 1.0 O B:HOH329 4.5 25.4 1.0 N B:ASN108 4.6 22.0 1.0 O2 B:4VH202 4.7 26.6 1.0 C5 B:4VH202 4.7 22.6 1.0 CA B:GLY37 4.7 22.1 1.0 C B:TYR105 4.7 23.8 1.0 CB B:ASP100 4.8 16.0 1.0 C B:ASN107 4.8 21.6 1.0 CB B:ASN108 4.8 18.7 1.0 N B:ASN107 4.8 21.8 1.0 CB B:ASN107 4.8 25.2 1.0 CA B:ASN108 5.0 22.2 1.0 O B:TYR105 5.0 23.6 1.0

Calcium binding site 3 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca201 b:18.5 occ:1.00 O C:THR104 2.4 17.5 1.0 OD1 C:ASN108 2.4 18.3 1.0 OD1 C:ASN107 2.4 18.9 1.0 O C:TYR36 2.4 17.7 1.0 O3 C:4VH202 2.4 19.1 1.0 OD2 C:ASP100 2.4 17.0 1.0 O4 C:4VH202 2.5 18.4 1.0 C C:TYR36 3.3 17.4 1.0 C3 C:4VH202 3.4 20.1 1.0 C C:THR104 3.5 16.6 1.0 CG C:ASN108 3.5 18.0 1.0 CG C:ASN107 3.5 18.0 1.0 C4 C:4VH202 3.5 20.4 1.0 CG C:ASP100 3.5 16.4 1.0 OG1 C:THR104 3.6 20.1 1.0 OD1 C:ASP100 3.8 16.9 1.0 ND2 C:ASN108 3.9 16.9 1.0 CA C:TYR36 3.9 14.9 1.0 ND2 C:ASN107 4.0 20.1 1.0 CB C:THR104 4.0 21.3 1.0 C2 C:4VH202 4.0 21.2 1.0 CB C:TYR36 4.2 16.9 1.0 CA C:THR104 4.3 20.6 1.0 N C:TYR105 4.4 17.4 1.0 N C:GLY37 4.4 19.8 1.0 CA C:TYR105 4.4 17.9 1.0 O C:HOH338 4.6 23.5 1.0 N C:ASN108 4.6 19.9 1.0 O2 C:4VH202 4.7 19.4 1.0 CA C:GLY37 4.7 20.3 1.0 C C:ASN107 4.8 20.1 1.0 C C:TYR105 4.8 18.0 1.0 CB C:ASN108 4.8 17.5 1.0 N C:ASN107 4.8 18.7 1.0 CB C:ASP100 4.8 16.7 1.0 CB C:ASN107 4.8 17.3 1.0 C5 C:4VH202 4.8 20.1 1.0 CA C:ASN108 5.0 19.8 1.0 O C:HOH393 5.0 30.5 1.0

Calcium binding site 4 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Leca From Pseudomonas Aeruginosa in Complex with A Synthetic Monovalent Galactosidic Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca201 b:16.1 occ:1.00 O D:THR104 2.3 16.1 1.0 OD2 D:ASP100 2.4 14.5 1.0 O D:TYR36 2.4 15.4 1.0 O4 D:4VH202 2.4 17.1 1.0 OD1 D:ASN108 2.4 14.9 1.0 O3 D:4VH202 2.5 16.5 1.0 OD1 D:ASN107 2.5 16.8 1.0 C4 D:4VH202 3.4 15.7 1.0 C3 D:4VH202 3.4 16.3 1.0 C D:TYR36 3.4 16.1 1.0 C D:THR104 3.4 16.5 1.0 CG D:ASP100 3.4 13.8 1.0 CG D:ASN108 3.5 13.1 1.0 OG1 D:THR104 3.5 18.6 1.0 CG D:ASN107 3.5 17.1 1.0 OD1 D:ASP100 3.8 15.4 1.0 ND2 D:ASN107 3.9 17.6 1.0 CA D:TYR36 3.9 14.0 1.0 ND2 D:ASN108 4.0 14.4 1.0 CB D:THR104 4.0 19.2 1.0 C2 D:4VH202 4.0 17.6 1.0 CB D:TYR36 4.1 15.6 1.0 N D:TYR105 4.3 16.1 1.0 CA D:THR104 4.3 17.6 1.0 CA D:TYR105 4.3 16.8 1.0 N D:GLY37 4.5 15.8 1.0 O D:HOH306 4.5 23.7 1.0 N D:ASN108 4.6 15.6 1.0 O2 D:4VH202 4.7 17.6 1.0 C D:ASN107 4.7 16.1 1.0 CA D:GLY37 4.7 16.1 1.0 C D:TYR105 4.8 15.1 1.0 C5 D:4VH202 4.8 15.5 1.0 CB D:ASP100 4.8 14.6 1.0 CB D:ASN108 4.8 15.3 1.0 N D:ASN107 4.8 17.4 1.0 CB D:ASN107 4.9 16.9 1.0 CA D:ASN108 5.0 14.6 1.0

E.Siebs, E.Shanina, S.Kuhaudomlarp, P.Da Silva Figueiredo Celestino Gomes, C.Fortin, P.H.Seeberger, D.Rognan, C.Rademacher, A.Imberty, A.Titz. Targeting the Central Pocket of the Pseudomonas Aeruginosa Lectin Leca. Chembiochem V. 23 00563 2022.
ISSN: ESSN 1439-7633
PubMed: 34788491
DOI: 10.1002/CBIC.202100563