Calcium in PDB 2bp6: Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside

The structure of Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside, PDB code: 2bp6 was solved by C.D.Sabin, E.P.Mitchell, M.Wimmerova, A.Imberty, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.43 / 1.5
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.629, 72.790, 54.530, 90.00, 94.38, 90.00
R / Rfree (%)	14.3 / 16.6

The binding sites of Calcium atom in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside (pdb code 2bp6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside, PDB code: 2bp6:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside


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 (Pa-Iil) Complexed with A-L-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca801 b:6.1 occ:1.00 OD1 A:ASP101 2.4 6.4 1.0 OD1 A:ASP99 2.4 9.5 1.0 OE2 A:GLU95 2.4 7.4 1.0 OD2 A:ASP104 2.4 5.8 1.0 OE1 A:GLU95 2.5 6.7 1.0 O3 A:GXL501 2.5 6.0 1.0 O2 A:GXL501 2.5 5.3 1.0 OD1 A:ASP104 2.6 4.8 1.0 CD A:GLU95 2.8 6.7 1.0 CG A:ASP104 2.9 6.0 1.0 C2 A:GXL501 3.3 5.1 1.0 C3 A:GXL501 3.4 5.4 1.0 CG A:ASP99 3.4 8.3 1.0 CG A:ASP101 3.4 6.3 1.0 CA A:CA802 3.7 5.4 1.0 OD2 A:ASP99 3.8 8.5 1.0 OD2 A:ASP101 4.0 5.6 1.0 N A:ASP101 4.1 7.2 1.0 O A:HOH2100 4.1 14.4 1.0 OD1 A:ASP96 4.2 6.9 1.0 CG A:GLU95 4.3 7.3 1.0 CB A:ASP104 4.4 4.5 1.0 N A:TYR102 4.4 6.4 1.0 N A:ASN100 4.4 8.3 1.0 N A:ASP96 4.5 6.4 1.0 CB A:ASP101 4.6 7.0 1.0 N A:GLY97 4.6 7.4 1.0 CA A:ASP101 4.7 6.9 1.0 CA A:GLU95 4.7 6.9 1.0 C4 A:GXL501 4.7 5.7 1.0 CB A:ASP99 4.7 9.3 1.0 N A:ASP99 4.8 10.1 1.0 OD1 A:ASN103 4.8 5.2 1.0 C1 A:GXL501 4.8 7.0 1.0 O4 A:GXL501 4.9 5.5 1.0 CG A:ASP96 4.9 7.0 1.0 CB A:GLU95 4.9 6.5 1.0 C A:ASP101 5.0 7.1 1.0 C A:ASP99 5.0 8.9 1.0 CA A:GLY97 5.0 8.9 1.0

Calcium binding site 2 out of 8 in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside


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 (Pa-Iil) Complexed with A-L-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca802 b:5.4 occ:1.00 OD1 A:ASN103 2.3 5.2 1.0 O A:ASN21 2.4 5.4 1.0 OD1 A:ASP104 2.4 4.8 1.0 OD2 A:ASP101 2.4 5.6 1.0 O3 A:GXL501 2.5 6.0 1.0 O D:GLY114 2.5 7.3 1.0 O4 A:GXL501 2.5 5.5 1.0 OD1 A:ASP101 3.0 6.4 1.0 CG A:ASP101 3.1 6.3 1.0 C3 A:GXL501 3.4 5.4 1.0 CG A:ASN103 3.4 5.3 1.0 C4 A:GXL501 3.4 5.7 1.0 C D:GLY114 3.4 7.8 1.0 C A:ASN21 3.6 5.2 1.0 CG A:ASP104 3.6 6.0 1.0 OXT D:GLY114 3.7 8.4 1.0 CA A:CA801 3.7 6.1 1.0 C2 A:GXL501 3.8 5.1 1.0 ND2 A:ASN103 3.8 6.8 1.0 CB A:ASN21 4.1 5.2 1.0 CA A:ASP104 4.2 4.1 1.0 N A:ASP104 4.3 4.2 1.0 CA A:SER22 4.4 5.4 1.0 O2 A:GXL501 4.4 5.3 1.0 N A:SER22 4.4 5.3 1.0 OD2 A:ASP104 4.4 5.8 1.0 O A:HOH2108 4.5 16.7 1.0 CB A:ASP104 4.5 4.5 1.0 C A:ASN103 4.5 4.5 1.0 CA A:ASN21 4.5 4.7 1.0 CB A:ASP101 4.5 7.0 1.0 OD2 A:ASP99 4.5 8.5 1.0 CB A:SER22 4.6 6.0 1.0 CB A:ASN103 4.7 5.1 1.0 O A:ASN103 4.8 5.3 1.0 C5 A:GXL501 4.8 5.6 1.0 CA D:GLY114 4.8 6.8 1.0 N A:ASN103 4.9 5.7 1.0 CA A:ASN103 4.9 5.4 1.0 OD1 A:ASP99 5.0 9.5 1.0

Calcium binding site 3 out of 8 in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside


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 (Pa-Iil) Complexed with A-L-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca803 b:7.0 occ:1.00 OD1 B:ASP99 2.4 10.8 1.0 OE2 B:GLU95 2.4 7.4 1.0 OD1 B:ASP101 2.4 6.8 1.0 OD2 B:ASP104 2.4 7.2 1.0 OE1 B:GLU95 2.5 7.0 1.0 O2 B:GXL502 2.5 7.8 1.0 O3 B:GXL502 2.5 7.0 1.0 OD1 B:ASP104 2.6 6.6 1.0 CD B:GLU95 2.8 6.5 1.0 CG B:ASP104 2.9 6.0 1.0 C2 B:GXL502 3.3 6.5 1.0 C3 B:GXL502 3.4 8.0 1.0 CG B:ASP99 3.4 9.8 1.0 CG B:ASP101 3.5 7.5 1.0 CA B:CA804 3.8 6.6 1.0 OD2 B:ASP99 3.8 10.6 1.0 OD2 B:ASP101 4.0 6.8 1.0 N B:ASP101 4.1 8.6 1.0 O B:HOH2088 4.1 15.5 1.0 OD1 B:ASP96 4.2 8.3 1.0 CG B:GLU95 4.3 6.7 1.0 CB B:ASP104 4.4 4.5 1.0 N B:TYR102 4.4 6.7 1.0 N B:ASN100 4.5 10.7 1.0 N B:ASP96 4.5 6.9 1.0 N B:GLY97 4.6 8.4 1.0 CB B:ASP101 4.6 8.5 1.0 C4 B:GXL502 4.7 8.3 1.0 OD1 B:ASN103 4.7 6.2 1.0 CA B:ASP101 4.7 8.1 1.0 N B:ASP99 4.7 10.3 1.0 CA B:GLU95 4.7 6.6 1.0 CB B:ASP99 4.7 9.4 1.0 C1 B:GXL502 4.8 8.9 1.0 O4 B:GXL502 4.8 7.7 1.0 CA B:GLY97 4.9 10.5 1.0 CB B:GLU95 4.9 6.6 1.0 CG B:ASP96 4.9 8.2 1.0 C B:ASP101 5.0 7.3 1.0 C B:ASP99 5.0 9.9 1.0

Calcium binding site 4 out of 8 in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside


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 (Pa-Iil) Complexed with A-L-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca804 b:6.6 occ:1.00 O B:ASN21 2.3 6.4 1.0 OD1 B:ASN103 2.3 6.2 1.0 O C:GLY114 2.4 7.5 1.0 OD2 B:ASP101 2.4 6.8 1.0 OD1 B:ASP104 2.4 6.6 1.0 O3 B:GXL502 2.5 7.0 1.0 O4 B:GXL502 2.5 7.7 1.0 OD1 B:ASP101 3.1 6.8 1.0 CG B:ASP101 3.1 7.5 1.0 C3 B:GXL502 3.4 8.0 1.0 CG B:ASN103 3.4 5.4 1.0 C4 B:GXL502 3.4 8.3 1.0 C C:GLY114 3.4 8.6 1.0 C B:ASN21 3.5 6.4 1.0 OXT C:GLY114 3.7 9.7 1.0 CG B:ASP104 3.7 6.0 1.0 CA B:CA803 3.8 7.0 1.0 ND2 B:ASN103 3.8 7.8 1.0 C2 B:GXL502 3.8 6.5 1.0 CB B:ASN21 4.1 6.0 1.0 CA B:ASP104 4.2 4.7 1.0 N B:ASP104 4.3 5.6 1.0 CA B:SER22 4.4 7.2 1.0 N B:SER22 4.4 6.9 1.0 O2 B:GXL502 4.4 7.8 1.0 C B:ASN103 4.5 5.7 1.0 OD2 B:ASP104 4.5 7.2 1.0 CB B:ASP104 4.5 4.5 1.0 CA B:ASN21 4.5 6.2 1.0 OD2 B:ASP99 4.5 10.6 1.0 O C:HOH2107 4.6 16.9 1.0 CB B:ASP101 4.6 8.5 1.0 CB B:SER22 4.6 8.2 1.0 CB B:ASN103 4.7 6.6 1.0 O B:ASN103 4.8 5.1 1.0 CA C:GLY114 4.8 8.6 1.0 C5 B:GXL502 4.8 7.7 1.0 N B:ASN103 4.9 6.5 1.0 CA B:ASN103 5.0 6.5 1.0

Calcium binding site 5 out of 8 in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca805 b:5.6 occ:1.00 OD1 C:ASN103 2.4 5.7 1.0 O C:ASN21 2.4 5.9 1.0 OD1 C:ASP104 2.4 5.6 1.0 O B:GLY114 2.4 7.0 1.0 OD2 C:ASP101 2.4 5.9 1.0 O3 C:GXL503 2.5 5.0 1.0 O4 C:GXL503 2.5 6.9 1.0 OD1 C:ASP101 3.0 6.0 1.0 CG C:ASP101 3.1 6.3 1.0 C3 C:GXL503 3.4 6.7 1.0 CG C:ASN103 3.4 7.0 1.0 C4 C:GXL503 3.4 7.2 1.0 C B:GLY114 3.4 8.5 1.0 C C:ASN21 3.6 5.8 1.0 CG C:ASP104 3.6 5.7 1.0 OXT B:GLY114 3.7 9.5 1.0 CA C:CA806 3.7 6.1 1.0 ND2 C:ASN103 3.8 6.0 1.0 C2 C:GXL503 3.8 7.5 1.0 CB C:ASN21 4.1 5.9 1.0 CA C:ASP104 4.2 4.7 1.0 N C:ASP104 4.3 5.0 1.0 O2 C:GXL503 4.4 6.7 1.0 N C:SER22 4.4 6.0 1.0 O C:HOH2102 4.4 12.4 1.0 CA C:SER22 4.4 6.8 1.0 OD2 C:ASP104 4.4 6.2 1.0 C C:ASN103 4.5 4.5 1.0 CA C:ASN21 4.5 5.7 1.0 CB C:ASP104 4.5 5.3 1.0 OD2 C:ASP99 4.6 9.2 1.0 CB C:ASP101 4.6 5.5 1.0 CB C:SER22 4.7 6.7 1.0 CB C:ASN103 4.7 5.5 1.0 C5 C:GXL503 4.8 7.8 1.0 O C:ASN103 4.8 5.5 1.0 CA B:GLY114 4.8 7.8 1.0 N C:ASN103 4.9 5.3 1.0 CA C:ASN103 4.9 5.4 1.0 OD1 C:ASP99 5.0 8.0 1.0

Calcium binding site 6 out of 8 in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca806 b:6.1 occ:1.00 OD1 C:ASP101 2.4 6.0 1.0 OD1 C:ASP99 2.4 8.0 1.0 OE2 C:GLU95 2.4 6.4 1.0 OD2 C:ASP104 2.5 6.2 1.0 OE1 C:GLU95 2.5 6.8 1.0 O3 C:GXL503 2.5 5.0 1.0 O2 C:GXL503 2.5 6.7 1.0 OD1 C:ASP104 2.7 5.6 1.0 CD C:GLU95 2.8 6.1 1.0 CG C:ASP104 2.9 5.7 1.0 C2 C:GXL503 3.3 7.5 1.0 C3 C:GXL503 3.4 6.7 1.0 CG C:ASP99 3.4 9.1 1.0 CG C:ASP101 3.4 6.3 1.0 CA C:CA805 3.7 5.6 1.0 OD2 C:ASP99 3.8 9.2 1.0 OD2 C:ASP101 4.0 5.9 1.0 N C:ASP101 4.1 7.1 1.0 O C:HOH2097 4.1 13.5 1.0 OD1 C:ASP96 4.2 8.1 1.0 CG C:GLU95 4.3 6.3 1.0 N C:TYR102 4.4 5.3 1.0 CB C:ASP104 4.4 5.3 1.0 N C:ASN100 4.4 8.5 1.0 N C:ASP96 4.5 6.3 1.0 CB C:ASP101 4.5 5.5 1.0 N C:GLY97 4.6 8.5 1.0 CA C:ASP101 4.7 6.0 1.0 C4 C:GXL503 4.7 7.2 1.0 CB C:ASP99 4.7 8.6 1.0 OD1 C:ASN103 4.7 5.7 1.0 CA C:GLU95 4.7 5.9 1.0 N C:ASP99 4.8 9.3 1.0 C1 C:GXL503 4.8 9.6 1.0 O4 C:GXL503 4.8 6.9 1.0 CB C:GLU95 4.9 6.4 1.0 C C:ASP99 4.9 8.2 1.0 C C:ASP101 5.0 6.5 1.0 CG C:ASP96 5.0 7.8 1.0 CA C:GLY97 5.0 8.4 1.0 CA C:ASP99 5.0 8.9 1.0

Calcium binding site 7 out of 8 in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca807 b:5.7 occ:1.00 OD1 D:ASN103 2.4 5.1 1.0 O D:ASN21 2.4 5.8 1.0 OD1 D:ASP104 2.4 5.6 1.0 O3 D:GXL504 2.4 5.6 1.0 OD2 D:ASP101 2.4 6.3 1.0 O A:GLY114 2.5 7.7 1.0 O4 D:GXL504 2.5 6.0 1.0 OD1 D:ASP101 3.0 6.5 1.0 CG D:ASP101 3.1 5.8 1.0 C3 D:GXL504 3.3 5.6 1.0 CG D:ASN103 3.4 5.7 1.0 C4 D:GXL504 3.4 7.5 1.0 C A:GLY114 3.4 8.2 1.0 C D:ASN21 3.6 6.4 1.0 CG D:ASP104 3.6 4.3 1.0 OXT A:GLY114 3.7 8.7 1.0 CA D:CA808 3.7 6.1 1.0 C2 D:GXL504 3.8 7.2 1.0 ND2 D:ASN103 3.8 7.5 1.0 CB D:ASN21 4.1 4.8 1.0 CA D:ASP104 4.2 3.6 1.0 N D:ASP104 4.3 3.7 1.0 CA D:SER22 4.4 7.4 1.0 N D:SER22 4.4 6.1 1.0 O2 D:GXL504 4.4 5.4 1.0 O D:HOH2105 4.4 17.0 1.0 OD2 D:ASP104 4.4 6.1 1.0 C D:ASN103 4.5 4.5 1.0 CB D:ASP104 4.5 4.1 1.0 CA D:ASN21 4.5 4.9 1.0 CB D:ASP101 4.5 6.6 1.0 OD2 D:ASP99 4.6 8.3 1.0 CB D:SER22 4.6 7.0 1.0 CB D:ASN103 4.7 4.9 1.0 O D:ASN103 4.8 4.6 1.0 C5 D:GXL504 4.8 8.2 1.0 CA A:GLY114 4.8 7.0 1.0 N D:ASN103 4.9 5.2 1.0 CA D:ASN103 4.9 5.4 1.0

Calcium binding site 8 out of 8 in the Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of Pseudomonas Aeruginosa Lectin (Pa-Iil) Complexed with A-L-Galactopyranoside within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca808 b:6.1 occ:1.00 OE1 D:GLU95 2.4 7.1 1.0 OD1 D:ASP101 2.4 6.5 1.0 OD1 D:ASP99 2.4 8.0 1.0 OD2 D:ASP104 2.4 6.1 1.0 O3 D:GXL504 2.5 5.6 1.0 OE2 D:GLU95 2.5 5.8 1.0 O2 D:GXL504 2.5 5.4 1.0 OD1 D:ASP104 2.6 5.6 1.0 CD D:GLU95 2.8 7.2 1.0 CG D:ASP104 2.9 4.3 1.0 C2 D:GXL504 3.3 7.2 1.0 C3 D:GXL504 3.4 5.6 1.0 CG D:ASP99 3.4 9.7 1.0 CG D:ASP101 3.4 5.8 1.0 OD2 D:ASP99 3.7 8.3 1.0 CA D:CA807 3.7 5.7 1.0 OD2 D:ASP101 4.0 6.3 1.0 N D:ASP101 4.1 6.6 1.0 O D:HOH2100 4.1 11.4 1.0 OD1 D:ASP96 4.2 6.7 1.0 CG D:GLU95 4.2 5.4 1.0 CB D:ASP104 4.4 4.1 1.0 N D:TYR102 4.4 5.5 1.0 N D:ASN100 4.5 7.5 1.0 N D:ASP96 4.5 5.5 1.0 CB D:ASP101 4.6 6.6 1.0 N D:GLY97 4.6 7.2 1.0 CA D:GLU95 4.6 5.4 1.0 CA D:ASP101 4.7 6.7 1.0 C4 D:GXL504 4.7 7.5 1.0 OD1 D:ASN103 4.7 5.1 1.0 CB D:ASP99 4.7 8.8 1.0 C1 D:GXL504 4.8 9.1 1.0 N D:ASP99 4.8 8.7 1.0 O4 D:GXL504 4.9 6.0 1.0 CB D:GLU95 4.9 4.8 1.0 CG D:ASP96 4.9 7.7 1.0 C D:ASP101 5.0 6.0 1.0 C D:ASP99 5.0 8.2 1.0

C.D.Sabin, E.P.Mitchell, M.Pokarna, C.Gautier, J.-P.Utille, M.Wimmerova, A.Imberty. Binding of Different Monosaccharides By Lectin Pa-Iil From Pseudoman Aeruginosa: Thermodynamics Data Correlated with X-Ray Structures. Febs Lett. V. 580 982 2006.
ISSN: ISSN 0014-5793
PubMed: 16438968
DOI: 10.1016/J.FEBSLET.2006.01.030