Nickel in PDB 4avh: Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Thioalkyl 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 A Thioalkyl Alpha-D-Mannoside at 2.1 A Resolution, PDB code: 4avh 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)	19.844 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	91.310, 91.310, 80.300, 90.00, 90.00, 120.00
R / Rfree (%)	18.85 / 23.72

The binding sites of Nickel atom in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Thioalkyl Alpha-D-Mannoside at 2.1 A Resolution (pdb code 4avh). 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 A Thioalkyl Alpha-D-Mannoside at 2.1 A Resolution, PDB code: 4avh:
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 A Thioalkyl 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 A Thioalkyl Alpha-D-Mannoside at 2.1 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni301 b:23.8 occ:1.00 OD1 A:ASP47 2.4 22.5 1.0 O A:HOH2092 2.5 17.5 1.0 NE2 A:HIS45 2.5 19.1 1.0 O A:HOH2091 2.6 21.4 1.0 O A:HOH2208 2.9 29.1 1.0 CG A:ASP47 3.1 22.9 1.0 OD2 A:ASP47 3.2 15.0 1.0 CD2 A:HIS45 3.4 16.7 1.0 CE1 A:HIS45 3.5 18.8 1.0 O A:HOH2090 4.1 30.7 1.0 CB A:ASP47 4.5 22.6 1.0 ND1 A:HIS45 4.6 22.2 1.0 CG A:HIS45 4.6 16.2 1.0 CA A:ASP47 4.9 22.7 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 A Thioalkyl 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 A Thioalkyl Alpha-D-Mannoside at 2.1 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni301 b:33.6 occ:1.00 OD1 B:ASP47 2.5 22.9 1.0 NE2 B:HIS45 2.5 22.4 1.0 O B:HOH2078 2.6 33.2 1.0 O B:HOH2168 2.7 28.3 1.0 O B:HOH2075 2.7 31.2 1.0 O B:HOH2077 2.8 37.2 1.0 CG B:ASP47 3.2 26.9 1.0 OD2 B:ASP47 3.3 26.1 1.0 CE1 B:HIS45 3.5 21.7 1.0 CD2 B:HIS45 3.5 26.6 1.0 O B:HOH2169 3.7 22.2 1.0 O B:HOH2076 3.8 28.7 1.0 CB B:ASP47 4.6 34.3 1.0 ND1 B:HIS45 4.6 28.3 1.0 CG B:HIS45 4.6 25.8 1.0 O B:HOH2033 4.9 39.5 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