Nickel in PDB 5aal: Complex of the Fimh Lectin with A C-Linked Para-Biphenyl Ethylene Alpha-D-Mannoside in Soaked Trigonal Crystals at 2.45 A Resolution

The structure of Complex of the Fimh Lectin with A C-Linked Para-Biphenyl Ethylene Alpha-D-Mannoside in Soaked Trigonal Crystals at 2.45 A Resolution, PDB code: 5aal was solved by J.De Ruyck, J.Bouckaert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.77 / 2.45
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.430, 90.430, 79.670, 90.00, 90.00, 120.00
R / Rfree (%)	13.5 / 22.9

The binding sites of Nickel atom in the Complex of the Fimh Lectin with A C-Linked Para-Biphenyl Ethylene Alpha-D-Mannoside in Soaked Trigonal Crystals at 2.45 A Resolution (pdb code 5aal). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Complex of the Fimh Lectin with A C-Linked Para-Biphenyl Ethylene Alpha-D-Mannoside in Soaked Trigonal Crystals at 2.45 A Resolution, PDB code: 5aal:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Complex of the Fimh Lectin with A C-Linked Para-Biphenyl Ethylene Alpha-D-Mannoside in Soaked Trigonal Crystals at 2.45 A Resolution


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Complex of the Fimh Lectin with A C-Linked Para-Biphenyl Ethylene Alpha-D-Mannoside in Soaked Trigonal Crystals at 2.45 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni301 b:22.7 occ:1.00 O A:HOH2045 2.0 21.5 1.0 OD1 A:ASP47 2.1 22.7 1.0 NE2 A:HIS45 2.1 28.3 1.0 O A:HOH2048 2.3 24.5 1.0 O A:HOH2043 2.4 29.5 1.0 O A:HOH2044 2.4 24.7 1.0 CE1 A:HIS45 2.9 22.6 1.0 HE1 A:HIS45 3.0 27.1 1.0 CG A:ASP47 3.2 25.9 1.0 CD2 A:HIS45 3.3 19.1 1.0 HD2 A:HIS45 3.6 22.9 1.0 OD2 A:ASP47 3.6 27.7 1.0 O A:HOH2047 3.8 31.3 1.0 ND1 A:HIS45 4.1 22.5 1.0 HB1 A:ALA2 4.1 25.9 1.0 HA A:ASP47 4.3 34.8 1.0 CG A:HIS45 4.3 18.4 1.0 O A:HOH2095 4.4 30.7 1.0 CB A:ASP47 4.5 25.6 1.0 HB3 A:ASP47 4.7 30.7 1.0 HD1 A:HIS45 4.9 27.0 1.0 CA A:ASP47 4.9 29.0 1.0 HD12 A:ILE13 4.9 23.8 1.0

Nickel binding site 2 out of 2 in the Complex of the Fimh Lectin with A C-Linked Para-Biphenyl Ethylene Alpha-D-Mannoside in Soaked Trigonal Crystals at 2.45 A Resolution


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Complex of the Fimh Lectin with A C-Linked Para-Biphenyl Ethylene Alpha-D-Mannoside in Soaked Trigonal Crystals at 2.45 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni301 b:31.7 occ:1.00 O B:HOH2046 2.0 18.2 1.0 OD1 B:ASP47 2.1 26.5 1.0 NE2 B:HIS45 2.2 28.2 1.0 O B:HOH2047 2.4 32.7 1.0 O B:HOH2045 2.6 26.2 1.0 O B:HOH2105 3.0 33.1 1.0 CG B:ASP47 3.0 24.3 1.0 CE1 B:HIS45 3.1 25.2 1.0 HE1 B:HIS45 3.2 30.3 1.0 CD2 B:HIS45 3.3 24.6 1.0 OD2 B:ASP47 3.3 25.1 1.0 HH22 B:ARG98 3.5 56.1 1.0 HD2 B:HIS45 3.6 29.6 1.0 NH2 B:ARG98 3.9 46.8 1.0 HH21 B:ARG98 4.0 56.1 1.0 HA B:ASP47 4.3 29.8 1.0 ND1 B:HIS45 4.3 27.7 1.0 HB1 B:ALA2 4.3 18.4 1.0 CB B:ASP47 4.4 22.5 1.0 CG B:HIS45 4.4 22.5 1.0 CZ B:ARG98 4.6 57.0 1.0 HB3 B:ASP47 4.6 27.0 1.0 HH12 B:ARG98 4.6 71.1 1.0 HD12 B:ILE13 4.8 20.4 1.0 CA B:ASP47 4.8 24.8 1.0 NH1 B:ARG98 4.9 59.2 1.0

J.De Ruyck, M.F.Lensink, J.Bouckaert. Structures of C-Mannosylated Anti-Adhesives Bound to the Type 1 Fimbrial Fimh Adhesin Iucrj V. 3 163 2016.
ISSN: ESSN 2052-2525
PubMed: 27158502
DOI: 10.1107/S2052252516002487