Calcium in PDB 6yoh: Leca From Pseudomonas Aeruginosa in Complex with A Catechol Cas No. 61445-50-9

The structure of Leca From Pseudomonas Aeruginosa in Complex with A Catechol Cas No. 61445-50-9, PDB code: 6yoh was solved by S.Kuhaudomlarp, A.Imberty, A.Titz, A.Varrot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.01 / 1.84
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	48.222, 76.066, 107.148, 90, 90, 90
R / Rfree (%)	19.3 / 22.6

The binding sites of Calcium atom in the Leca From Pseudomonas Aeruginosa in Complex with A Catechol Cas No. 61445-50-9 (pdb code 6yoh). 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 Catechol Cas No. 61445-50-9, PDB code: 6yoh:
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 Catechol Cas No. 61445-50-9


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 Catechol Cas No. 61445-50-9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:19.8 occ:1.00 O A:TYR36 2.2 20.0 1.0 O A:THR104 2.2 23.5 1.0 OD1 A:ASN108 2.4 16.4 1.0 OD1 A:ASN107 2.4 22.7 1.0 OD2 A:ASP100 2.5 19.2 1.0 C A:TYR36 3.2 18.2 1.0 CG A:ASN107 3.4 24.1 1.0 C A:THR104 3.4 19.0 1.0 CG A:ASN108 3.5 15.7 1.0 CG A:ASP100 3.6 17.7 1.0 OG1 A:THR104 3.6 22.4 1.0 ND2 A:ASN107 3.7 25.7 1.0 CA A:TYR36 3.8 17.6 1.0 ND2 A:ASN108 3.9 16.1 1.0 OD1 A:ASP100 3.9 17.4 1.0 CB A:THR104 3.9 24.6 1.0 CB A:TYR36 4.1 17.2 1.0 N A:GLY37 4.3 19.7 1.0 CA A:THR104 4.3 22.5 1.0 N A:TYR105 4.3 23.5 1.0 CA A:TYR105 4.4 23.7 1.0 N A:ASN108 4.6 17.7 1.0 CA A:GLY37 4.7 22.6 1.0 O A:HOH374 4.7 35.0 1.0 CB A:ASN108 4.7 16.8 1.0 CB A:ASN107 4.8 23.5 1.0 C A:TYR105 4.8 21.5 1.0 C A:ASN107 4.8 18.0 1.0 CA A:ASN108 4.9 17.9 1.0 CB A:ASP100 4.9 17.8 1.0 N A:ASN107 4.9 18.2 1.0 O A:TYR105 5.0 19.4 1.0

Calcium binding site 2 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with A Catechol Cas No. 61445-50-9


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 Catechol Cas No. 61445-50-9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:20.6 occ:1.00 O B:TYR36 2.2 22.8 1.0 O B:HOH308 2.2 21.8 1.0 O B:THR104 2.3 23.1 1.0 OD1 B:ASN108 2.4 18.9 1.0 OD1 B:ASN107 2.4 25.8 1.0 OD2 B:ASP100 2.5 20.7 1.0 C B:TYR36 3.2 21.5 1.0 CG B:ASN107 3.4 26.1 1.0 C B:THR104 3.5 25.1 1.0 CG B:ASN108 3.5 20.9 1.0 CG B:ASP100 3.6 23.1 1.0 OG1 B:THR104 3.6 27.2 1.0 ND2 B:ASN107 3.7 30.6 1.0 CA B:TYR36 3.8 21.2 1.0 CB B:THR104 3.9 27.3 1.0 OD1 B:ASP100 3.9 22.8 1.0 ND2 B:ASN108 4.0 18.4 1.0 CB B:TYR36 4.0 21.1 1.0 CA B:THR104 4.3 26.8 1.0 N B:GLY37 4.3 22.9 1.0 N B:TYR105 4.4 25.2 1.0 CA B:TYR105 4.5 25.9 1.0 N B:ASN108 4.7 21.9 1.0 CA B:GLY37 4.7 25.8 1.0 CB B:ASN107 4.8 23.4 1.0 CB B:ASN108 4.8 20.3 1.0 C B:ASN107 4.8 20.9 1.0 CB B:ASP100 4.9 21.4 1.0 C B:TYR105 4.9 22.4 1.0 CA B:ASN108 4.9 20.9 1.0 N B:ASN107 4.9 24.0 1.0 CD1 B:TYR36 5.0 23.2 1.0

Calcium binding site 3 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with A Catechol Cas No. 61445-50-9


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 Catechol Cas No. 61445-50-9 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca201 b:41.0 occ:1.00 OD2 C:ASP100 2.3 36.2 1.0 O C:TYR36 2.4 37.5 1.0 O C:THR104 2.5 54.4 1.0 OD1 C:ASN107 2.9 50.4 1.0 OD1 C:ASN108 3.0 44.1 1.0 OG1 C:THR104 3.2 58.0 1.0 CG C:ASP100 3.2 33.4 1.0 OD1 C:ASP100 3.4 33.2 1.0 C C:TYR36 3.5 36.3 1.0 C C:THR104 3.5 55.6 1.0 CB C:THR104 3.6 55.9 1.0 CG C:ASN107 3.8 50.5 1.0 CG C:ASN108 4.0 36.0 1.0 ND2 C:ASN107 4.0 50.2 1.0 CA C:TYR36 4.0 37.8 1.0 CB C:TYR36 4.0 38.8 1.0 CA C:THR104 4.2 52.8 1.0 ND2 C:ASN108 4.3 38.1 1.0 N C:TYR105 4.5 52.9 1.0 CB C:ASP100 4.6 32.1 1.0 N C:GLY37 4.6 30.7 1.0 CA C:TYR105 4.8 53.4 1.0 CD1 C:TYR36 4.8 47.2 1.0 CG2 C:THR104 4.9 57.0 1.0 CG C:TYR36 5.0 41.5 1.0 CA C:GLY37 5.0 40.6 1.0

Calcium binding site 4 out of 4 in the Leca From Pseudomonas Aeruginosa in Complex with A Catechol Cas No. 61445-50-9


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 Catechol Cas No. 61445-50-9 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca201 b:27.0 occ:1.00 O D:THR104 2.2 32.0 1.0 O D:TYR36 2.3 28.6 1.0 OD2 D:ASP100 2.4 24.9 1.0 OD1 D:ASN108 2.5 25.8 1.0 OD1 D:ASN107 2.5 33.3 1.0 C D:TYR36 3.3 24.9 1.0 C D:THR104 3.4 29.6 1.0 CG D:ASP100 3.4 21.3 1.0 OG1 D:THR104 3.4 31.5 1.0 CG D:ASN107 3.5 32.9 1.0 CG D:ASN108 3.5 22.2 1.0 OD1 D:ASP100 3.8 22.2 1.0 ND2 D:ASN107 3.8 31.4 1.0 CB D:THR104 3.8 28.5 1.0 CA D:TYR36 3.9 24.4 1.0 ND2 D:ASN108 3.9 25.8 1.0 CB D:TYR36 4.1 25.4 1.0 CA D:THR104 4.2 31.4 1.0 N D:TYR105 4.3 30.5 1.0 N D:GLY37 4.4 26.6 1.0 CA D:TYR105 4.4 31.2 1.0 CB D:ASP100 4.7 24.4 1.0 N D:ASN108 4.7 27.9 1.0 CA D:GLY37 4.7 29.0 1.0 C D:TYR105 4.8 31.9 1.0 CB D:ASN108 4.8 25.4 1.0 CB D:ASN107 4.9 32.0 1.0 C D:ASN107 4.9 29.1 1.0 N D:ASN107 5.0 30.1 1.0

S.Kuhaudomlarp, E.Siebs, E.Shanina, J.Topin, I.Joachim, P.Da Silva Figueiredo Celestino Gomes, A.Varrot, D.Rognan, C.Rademacher, A.Imberty, A.Titz. Non-Carbohydrate Glycomimetics As Inhibitors of Calcium(II)-Binding Lectins. Angew.Chem.Int.Ed.Engl. 2020.
ISSN: ESSN 1521-3773
PubMed: 33314528
DOI: 10.1002/ANIE.202013217