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Nickel in PDB 4avj: Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Methanol Triazol Ethyl Phenyl Alpha-D-Mannoside at 2.1 A Resolution

Protein crystallography data

The structure of Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Methanol Triazol Ethyl Phenyl Alpha-D-Mannoside at 2.1 A Resolution, PDB code: 4avj 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) 19.898 / 2.10
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 91.120, 91.120, 80.130, 90.00, 90.00, 120.00
R / Rfree (%) 15.21 / 20.26

Nickel Binding Sites:

The binding sites of Nickel atom in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Methanol Triazol Ethyl Phenyl Alpha-D-Mannoside at 2.1 A Resolution (pdb code 4avj). 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 Methanol Triazol Ethyl Phenyl Alpha-D-Mannoside at 2.1 A Resolution, PDB code: 4avj:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in 4avj

Go back to Nickel Binding Sites List in 4avj
Nickel binding site 1 out of 2 in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Methanol Triazol Ethyl 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 A Methanol Triazol Ethyl Phenyl Alpha-D-Mannoside at 2.1 A Resolution within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni301

b:24.0
occ:1.00
HE2 A:HIS45 1.2 42.6 1.0
O A:HOH2076 1.8 13.2 1.0
O A:HOH2075 2.0 23.5 1.0
OD1 A:ASP47 2.0 21.7 1.0
NE2 A:HIS45 2.0 35.5 1.0
O A:HOH2077 2.1 28.5 1.0
O A:HOH2081 2.2 24.2 1.0
CG A:ASP47 3.0 19.5 1.0
CE1 A:HIS45 3.0 25.2 1.0
CD2 A:HIS45 3.1 20.0 1.0
HE1 A:HIS45 3.2 30.2 1.0
OD2 A:ASP47 3.2 18.2 1.0
HD2 A:HIS45 3.2 24.0 1.0
ND1 A:HIS45 4.1 25.5 1.0
CG A:HIS45 4.2 15.9 1.0
HA A:ASP47 4.2 28.5 1.0
CB A:ASP47 4.4 22.8 1.0
O A:HOH2080 4.4 44.3 1.0
HB1 A:ALA2 4.4 14.0 1.0
HB3 A:ASP47 4.6 27.4 1.0
O A:HOH2036 4.7 42.2 1.0
CA A:ASP47 4.8 23.7 1.0
HD1 A:HIS45 4.9 30.6 1.0

Nickel binding site 2 out of 2 in 4avj

Go back to Nickel Binding Sites List in 4avj
Nickel binding site 2 out of 2 in the Structure of the Fimh Lectin Domain in the Trigonal Space Group, in Complex with A Methanol Triazol Ethyl 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 A Methanol Triazol Ethyl Phenyl 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
O B:HOH2074 1.8 12.8 1.0
O B:HOH2076 2.1 48.6 1.0
OD1 B:ASP47 2.1 22.2 1.0
NE2 B:HIS45 2.1 31.0 1.0
O B:HOH2073 2.1 36.8 1.0
O B:HOH2075 2.1 37.4 1.0
CE1 B:HIS45 3.0 25.9 1.0
CG B:ASP47 3.0 20.6 1.0
CD2 B:HIS45 3.1 27.6 1.0
HE1 B:HIS45 3.1 31.0 1.0
OD2 B:ASP47 3.3 21.5 1.0
HD2 B:HIS45 3.4 33.2 1.0
O B:HOH2162 3.6 39.2 1.0
ND1 B:HIS45 4.1 29.2 1.0
CG B:HIS45 4.2 21.8 1.0
HA B:ASP47 4.3 30.2 1.0
O B:HOH2032 4.3 34.7 1.0
HB1 B:ALA2 4.3 12.8 1.0
CB B:ASP47 4.4 24.5 1.0
HB3 B:ASP47 4.6 29.4 1.0
HD12 B:ILE13 4.7 32.7 1.0
CA B:ASP47 4.9 25.2 1.0
HD1 B:HIS45 4.9 35.1 1.0

Reference:

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
Page generated: Fri Sep 25 08:39:16 2020
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