Calcium in PDB 8anr: Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution.

The structure of Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution., PDB code: 8anr was solved by H.Personne, A.Stocker, J.-L.Reymond, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.00 / 1.62
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	70.691, 70.691, 103.398, 90, 90, 90
R / Rfree (%)	14.8 / 18.3

The binding sites of Calcium atom in the Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution. (pdb code 8anr). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution., PDB code: 8anr:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca301 b:18.4 occ:1.00 OD1 A:ASP101 2.4 17.4 1.0 OD1 A:ASP99 2.4 19.3 1.0 OE2 A:GLU95 2.4 17.8 1.0 OE1 A:GLU95 2.5 16.4 1.0 OD2 A:ASP104 2.5 17.7 1.0 O3 C:ZDC101 2.5 16.6 1.0 O4 C:ZDC101 2.6 17.5 1.0 OD1 A:ASP104 2.6 17.3 1.0 CD A:GLU95 2.8 17.1 1.0 CG A:ASP104 2.9 16.7 1.0 C4 C:ZDC101 3.4 18.2 1.0 CG A:ASP99 3.4 20.9 1.0 CG A:ASP101 3.4 19.5 1.0 C3 C:ZDC101 3.4 17.2 1.0 OD2 A:ASP99 3.7 19.6 1.0 CA A:CA302 3.7 17.8 1.0 OD2 A:ASP101 3.9 17.0 1.0 O A:HOH468 4.0 19.9 1.0 N A:ASP101 4.1 19.9 1.0 OD1 A:ASP96 4.1 21.1 1.0 CG A:GLU95 4.3 17.8 1.0 N A:TYR102 4.4 17.9 1.0 CB A:ASP104 4.4 16.2 1.0 N A:ASN100 4.5 21.5 1.0 CB A:ASP101 4.5 20.1 1.0 N A:ASP96 4.5 17.4 1.0 N A:GLY97 4.6 19.9 1.0 OD1 A:ASN103 4.7 19.9 1.0 CA A:ASP101 4.7 19.6 1.0 CA A:GLU95 4.7 17.3 1.0 CB A:ASP99 4.7 20.9 1.0 C2 C:ZDC101 4.7 18.6 1.0 N A:ASP99 4.7 20.1 1.0 C5 C:ZDC101 4.8 19.7 1.0 O2 C:ZDC101 4.8 16.9 1.0 CB A:GLU95 4.9 16.8 1.0 C A:ASP101 4.9 19.9 1.0 C A:ASP99 4.9 21.2 1.0 CG A:ASP96 5.0 20.8 1.0

Calcium binding site 2 out of 4 in the Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:17.8 occ:1.00 OD1 A:ASN103 2.3 19.9 1.0 OD1 A:ASP104 2.4 17.3 1.0 O A:ASN21 2.4 16.9 1.0 OD2 A:ASP101 2.4 17.0 1.0 O2 C:ZDC101 2.5 16.9 1.0 O3 C:ZDC101 2.5 16.6 1.0 OD1 A:ASP101 3.0 17.4 1.0 CG A:ASP101 3.1 19.5 1.0 CG A:ASN103 3.4 18.7 1.0 C3 C:ZDC101 3.4 17.2 1.0 C2 C:ZDC101 3.5 18.6 1.0 C A:ASN21 3.6 17.9 1.0 CG A:ASP104 3.6 16.7 1.0 CA A:CA301 3.7 18.4 1.0 C4 C:ZDC101 3.8 18.2 1.0 ND2 A:ASN103 3.8 17.1 1.0 CB A:ASN21 4.1 16.0 1.0 CA A:ASP104 4.2 16.2 1.0 N A:ASP104 4.2 17.6 1.0 O4 C:ZDC101 4.4 17.5 1.0 CA A:SER22 4.4 17.8 1.0 N A:SER22 4.5 17.7 1.0 OD2 A:ASP104 4.5 17.7 1.0 O A:HOH434 4.5 29.6 1.0 CB A:ASP104 4.5 16.2 1.0 C A:ASN103 4.5 17.1 1.0 CA A:ASN21 4.5 15.8 1.0 OD2 A:ASP99 4.5 19.6 1.0 CB A:ASP101 4.6 20.1 1.0 CB A:SER22 4.7 17.3 1.0 CB A:ASN103 4.7 17.7 1.0 C1 C:ZDC101 4.8 18.8 1.0 O A:ASN103 4.8 17.8 1.0 N A:ASN103 4.9 16.1 1.0 CA A:ASN103 5.0 16.1 1.0 O5 C:ZDC101 5.0 18.3 1.0 OD1 A:ASP99 5.0 19.3 1.0

Calcium binding site 3 out of 4 in the Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca301 b:24.8 occ:1.00 OD1 B:ASP101 2.4 24.6 1.0 OE2 B:GLU95 2.4 24.1 1.0 OD1 B:ASP99 2.4 26.3 1.0 OD2 B:ASP104 2.4 22.4 1.0 O3 D:ZDC101 2.5 24.4 1.0 OE1 B:GLU95 2.5 24.1 1.0 O4 D:ZDC101 2.6 24.4 1.0 OD1 B:ASP104 2.6 21.7 1.0 CD B:GLU95 2.8 23.7 1.0 CG B:ASP104 2.9 22.0 1.0 C4 D:ZDC101 3.4 24.1 1.0 C3 D:ZDC101 3.4 23.3 1.0 CG B:ASP101 3.4 25.3 1.0 CG B:ASP99 3.4 27.6 1.0 CA B:CA302 3.7 22.7 1.0 OD2 B:ASP99 3.7 27.9 1.0 OD2 B:ASP101 3.9 24.8 1.0 O B:HOH474 4.0 29.1 1.0 N B:ASP101 4.1 24.5 1.0 OD1 B:ASP96 4.2 25.9 1.0 CG B:GLU95 4.3 21.1 1.0 CB B:ASP104 4.4 20.2 1.0 N B:ASN100 4.5 24.2 1.0 N B:ASP96 4.5 22.3 1.0 N B:TYR102 4.5 22.1 1.0 N B:GLY97 4.6 25.0 1.0 CB B:ASP101 4.6 25.2 1.0 OD1 B:ASN103 4.7 21.5 1.0 CA B:GLU95 4.7 22.2 1.0 C2 D:ZDC101 4.7 23.8 1.0 CA B:ASP101 4.8 24.4 1.0 CB B:ASP99 4.8 27.6 1.0 C5 D:ZDC101 4.8 24.9 1.0 O2 D:ZDC101 4.8 23.8 1.0 N B:ASP99 4.8 29.0 1.0 CG B:ASP96 4.9 25.6 1.0 CB B:GLU95 4.9 19.9 1.0 C B:ASP99 5.0 26.2 1.0

Calcium binding site 4 out of 4 in the Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution.


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Fucosylated Alternate Chirality Linear Peptide FHP30 Bound to the Fucose Binding Lectin Lecb Pa-Iil From Pseudomonas Aeruginosa at 1.6 Angstrom Resolution. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca302 b:22.7 occ:1.00 OD1 B:ASN103 2.3 21.5 1.0 O B:ASN21 2.4 25.1 1.0 OD1 B:ASP104 2.4 21.7 1.0 OD2 B:ASP101 2.4 24.8 1.0 O3 D:ZDC101 2.5 24.4 1.0 O2 D:ZDC101 2.5 23.8 1.0 OD1 B:ASP101 3.1 24.6 1.0 CG B:ASP101 3.1 25.3 1.0 CG B:ASN103 3.3 20.9 1.0 C3 D:ZDC101 3.4 23.3 1.0 C2 D:ZDC101 3.4 23.8 1.0 C B:ASN21 3.6 23.8 1.0 CG B:ASP104 3.6 22.0 1.0 CA B:CA301 3.7 24.8 1.0 ND2 B:ASN103 3.7 23.3 1.0 C4 D:ZDC101 3.8 24.1 1.0 CB B:ASN21 4.1 24.3 1.0 CA B:ASP104 4.2 20.3 1.0 N B:ASP104 4.2 21.8 1.0 CA B:SER22 4.4 23.4 1.0 O B:HOH413 4.4 34.1 1.0 N B:SER22 4.4 22.4 1.0 O4 D:ZDC101 4.5 24.4 1.0 C B:ASN103 4.5 20.0 1.0 OD2 B:ASP104 4.5 22.4 1.0 CB B:ASP104 4.5 20.2 1.0 CA B:ASN21 4.5 23.9 1.0 CB B:SER22 4.5 23.0 1.0 CB B:ASP101 4.6 25.2 1.0 OD2 B:ASP99 4.6 27.9 1.0 CB B:ASN103 4.7 19.9 1.0 O B:ASN103 4.8 20.9 1.0 C1 D:ZDC101 4.8 23.4 1.0 N B:ASN103 4.9 20.9 1.0 CA B:ASN103 4.9 20.0 1.0

H.Personne, T.Paschoud, S.Fulgencio, S.Baeriswyl, T.Kohler, C.Van Delden, A.Stocker, S.Javor, J.L.Reymond. To Fold or Not to Fold: Diastereomeric Optimization of An Alpha-Helical Antimicrobial Peptide J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.3C00460