Nickel in PDB 4av0: Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Methoxy Phenyl Propynyl 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 Methoxy Phenyl Propynyl Alpha-D- Mannoside at 2.1 A Resolution, PDB code: 4av0 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)	19.793 / 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 (%)	17.38 / 23.07

The binding sites of Nickel atom in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Methoxy Phenyl Propynyl Alpha-D- Mannoside at 2.1 A Resolution (pdb code 4av0). 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 Methoxy Phenyl Propynyl Alpha-D- Mannoside at 2.1 A Resolution, PDB code: 4av0:
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 Methoxy Phenyl Propynyl 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 Methoxy Phenyl Propynyl Alpha-D- Mannoside at 2.1 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni1159 b:28.8 occ:1.00 HE2 A:HIS45 1.3 35.9 1.0 O A:HOH2073 1.9 25.8 1.0 OD1 A:ASP47 2.0 26.2 1.0 O A:HOH2071 2.0 31.5 1.0 O A:HOH2072 2.1 30.2 1.0 NE2 A:HIS45 2.1 29.9 1.0 O A:HOH2076 2.3 25.3 1.0 CE1 A:HIS45 3.0 25.5 1.0 CG A:ASP47 3.0 26.0 1.0 HE1 A:HIS45 3.1 30.6 1.0 O A:HOH2186 3.2 39.2 1.0 CD2 A:HIS45 3.2 25.9 1.0 OD2 A:ASP47 3.4 26.2 1.0 HD2 A:HIS45 3.5 31.1 1.0 ND1 A:HIS45 4.1 27.3 1.0 O A:HOH2075 4.2 41.0 1.0 HA A:ASP47 4.2 35.2 1.0 CG A:HIS45 4.3 25.3 1.0 HB1 A:ALA2 4.3 24.0 1.0 CB A:ASP47 4.4 28.4 1.0 HB3 A:ASP47 4.7 34.1 1.0 CA A:ASP47 4.8 29.3 1.0 HD1 A:HIS45 4.9 32.7 1.0 HD12 A:ILE13 4.9 32.1 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 Methoxy Phenyl Propynyl 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 Methoxy Phenyl Propynyl Alpha-D- Mannoside at 2.1 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni1159 b:37.5 occ:1.00 HE2 B:HIS45 1.3 40.1 1.0 O B:HOH2054 1.9 25.9 1.0 OD1 B:ASP47 2.0 32.2 1.0 NE2 B:HIS45 2.1 33.4 1.0 O B:HOH2053 2.1 43.9 1.0 O B:HOH2052 2.1 41.2 1.0 CE1 B:HIS45 3.0 30.6 1.0 CG B:ASP47 3.0 32.6 1.0 HE1 B:HIS45 3.1 36.7 1.0 CD2 B:HIS45 3.2 31.7 1.0 OD2 B:ASP47 3.4 31.7 1.0 HD2 B:HIS45 3.4 38.0 1.0 O B:HOH2124 3.6 32.2 1.0 ND1 B:HIS45 4.1 30.9 1.0 O B:HOH2023 4.1 37.0 1.0 O B:HOH2022 4.1 48.3 1.0 HA B:ASP47 4.2 41.7 1.0 CG B:HIS45 4.3 30.8 1.0 CB B:ASP47 4.4 34.5 1.0 HB1 B:ALA2 4.4 23.2 1.0 HB3 B:ASP47 4.6 41.4 1.0 HD12 B:ILE13 4.8 27.8 1.0 CA B:ASP47 4.9 34.7 1.0 HD1 B:HIS45 4.9 37.1 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