Nickel in PDB 4auy: Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside at 2.1 A Resolution

The structure of Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside at 2.1 A Resolution, PDB code: 4auy was solved by A.Wellens, M.Lahmann, M.Touaibia, J.Vaucher, S.Oscarson, R.Roy, H.Remaut, J.Bouckaert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.809 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.140, 91.140, 80.170, 90.00, 90.00, 120.00
R / Rfree (%)	14.91 / 18.64

The binding sites of Nickel atom in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside at 2.1 A Resolution (pdb code 4auy). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside at 2.1 A Resolution, PDB code: 4auy:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside at 2.1 A Resolution


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside at 2.1 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1159 b:21.7 occ:1.00 O A:HOH2073 1.9 17.6 1.0 O A:HOH2074 2.0 20.6 1.0 OD1 A:ASP47 2.0 17.4 1.0 NE2 A:HIS45 2.1 28.2 1.0 O A:HOH2072 2.1 27.2 1.0 O A:HOH2077 2.2 24.1 1.0 CG A:ASP47 3.0 19.6 1.0 CE1 A:HIS45 3.0 23.3 1.0 CD2 A:HIS45 3.1 23.3 1.0 HE1 A:HIS45 3.2 28.0 1.0 OD2 A:ASP47 3.2 17.4 1.0 HD2 A:HIS45 3.2 28.0 1.0 O A:HOH2076 3.7 39.4 1.0 ND1 A:HIS45 4.2 23.3 1.0 CG A:HIS45 4.2 14.5 1.0 HA A:ASP47 4.2 23.0 1.0 HB1 A:ALA2 4.3 16.4 1.0 CB A:ASP47 4.3 20.6 1.0 O A:HOH2145 4.4 33.3 1.0 HB3 A:ASP47 4.6 24.7 1.0 CA A:ASP47 4.8 19.2 1.0 HD12 A:ILE13 4.8 35.2 1.0 HD1 A:HIS45 4.9 27.9 1.0 HB2 A:ASP47 5.0 24.7 1.0

Nickel binding site 2 out of 2 in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside at 2.1 A Resolution


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with An Hydroxyl Propynyl Phenyl Alpha-D- Mannoside at 2.1 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni159 b:29.3 occ:1.00 O B:HOH2065 1.7 10.8 1.0 OD1 B:ASP47 2.1 21.9 1.0 O B:HOH2070 2.1 39.5 1.0 NE2 B:HIS45 2.1 35.8 1.0 O B:HOH2064 2.1 35.0 1.0 O B:HOH2066 2.2 28.8 1.0 CG B:ASP47 3.0 19.9 1.0 CD2 B:HIS45 3.1 23.3 1.0 CE1 B:HIS45 3.2 25.3 1.0 HD2 B:HIS45 3.2 27.9 1.0 OD2 B:ASP47 3.2 23.3 1.0 HE1 B:HIS45 3.4 30.3 1.0 O B:HOH2069 4.1 46.9 1.0 CG B:HIS45 4.2 19.7 1.0 HA B:ASP47 4.2 19.7 1.0 ND1 B:HIS45 4.2 29.6 1.0 HB1 B:ALA2 4.3 13.8 1.0 CB B:ASP47 4.3 22.0 1.0 HB3 B:ASP47 4.6 26.4 1.0 HD12 B:ILE13 4.7 30.9 1.0 CA B:ASP47 4.8 16.4 1.0 HB2 B:ASP47 5.0 26.4 1.0

A.Wellens, M.Lahmann, M.Touaibia, J.Vaucher, S.Oscarson, R.Roy, H.Remaut, J.Bouckaert. The Tyrosine Gate As A Potential Entropic Lever in the Receptor-Binding Site of the Bacterial Adhesin Fimh. Biochemistry V. 51 4790 2012.
ISSN: ISSN 0006-2960
PubMed: 22657089
DOI: 10.1021/BI300251R