Nickel in PDB 4auu: Crystal Structure of Apo Fimh Lectin Domain at 1.5 A Resolution

The structure of Crystal Structure of Apo Fimh Lectin Domain at 1.5 A Resolution, PDB code: 4auu 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)	27.962 / 1.60
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.046, 91.046, 79.331, 90.00, 90.00, 120.00
R / Rfree (%)	15.66 / 18.43

The binding sites of Nickel atom in the Crystal Structure of Apo Fimh Lectin Domain at 1.5 A Resolution (pdb code 4auu). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Crystal Structure of Apo Fimh Lectin Domain at 1.5 A Resolution, PDB code: 4auu:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Crystal Structure of Apo Fimh Lectin Domain at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of Apo Fimh Lectin Domain at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1159 b:15.9 occ:1.00 O A:HOH2106 2.0 17.6 1.0 NE2 A:HIS45 2.0 15.6 1.0 OD1 A:ASP47 2.0 12.9 1.0 O A:HOH2107 2.2 19.8 1.0 O A:HOH2113 2.2 20.1 1.0 O A:HOH2108 2.2 23.8 1.0 CE1 A:HIS45 3.0 18.3 1.0 CG A:ASP47 3.0 13.0 1.0 CD2 A:HIS45 3.1 13.3 1.0 HE1 A:HIS45 3.2 22.0 1.0 HD2 A:HIS45 3.3 16.0 1.0 OD2 A:ASP47 3.4 15.2 1.0 O A:HOH2005 4.0 28.5 0.6 O A:HOH2112 4.1 31.5 1.0 ND1 A:HIS45 4.1 16.2 1.0 HA A:ASP47 4.2 15.8 1.0 CG A:HIS45 4.2 13.7 1.0 O A:HOH2011 4.2 27.2 0.8 O A:HOH2198 4.2 31.6 1.0 HB1 A:ALA2 4.3 13.4 1.0 CB A:ASP47 4.3 13.4 1.0 O A:HOH2043 4.5 38.2 0.9 HD12 A:ILE13 4.5 28.5 1.0 HB3 A:ASP47 4.6 16.1 1.0 CA A:ASP47 4.8 13.2 1.0 HD1 A:HIS45 4.9 19.4 1.0

Nickel binding site 2 out of 2 in the Crystal Structure of Apo Fimh Lectin Domain at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of Apo Fimh Lectin Domain at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni1159 b:19.8 occ:1.00 O B:HOH2084 1.5 8.4 1.0 OD1 B:ASP47 2.0 18.4 1.0 NE2 B:HIS45 2.1 14.6 1.0 O B:HOH2082 2.2 27.1 1.0 O B:HOH2089 2.2 16.7 0.7 O B:HOH2083 2.3 29.0 0.9 CG B:ASP47 3.0 15.5 1.0 CD2 B:HIS45 3.0 18.2 1.0 CE1 B:HIS45 3.1 21.4 1.0 HD2 B:HIS45 3.2 21.8 1.0 HE1 B:HIS45 3.3 25.7 1.0 OD2 B:ASP47 3.4 16.5 1.0 O B:HOH2081 3.9 35.0 1.0 HA B:ASP47 3.9 16.1 1.0 ND1 B:HIS45 4.2 17.6 1.0 CG B:HIS45 4.2 14.0 1.0 CB B:ASP47 4.2 14.7 1.0 HB3 B:ASP47 4.5 17.6 1.0 CA B:ASP47 4.6 13.4 1.0 HB1 B:ALA2 4.6 14.7 1.0 HD12 B:ILE13 4.7 21.6 1.0 HD1 B:HIS45 5.0 21.1 1.0 HB2 B:ASP47 5.0 17.6 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