Iodine in PDB 5vq5: Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld

The structure of Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld, PDB code: 5vq5 was solved by R.D.Klein, C.N.Spaulding, K.W.Dodson, J.S.Pinkner, S.J.Hultgren, D.Fremont, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.57 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	39.010, 58.600, 175.070, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 21.8

The binding sites of Iodine atom in the Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld (pdb code 5vq5). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld, PDB code: 5vq5:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:15.1 occ:1.00 CB A:ALA105 3.9 19.6 1.0 CB A:TRP103 4.0 18.6 1.0 N A:ALA105 4.4 16.1 1.0 CD A:PRO104 4.4 20.6 1.0 CG A:TRP103 4.6 21.3 1.0 CE3 A:TRP103 4.8 23.8 1.0 CG A:PRO104 4.8 20.9 1.0 CA A:ALA105 4.8 16.2 1.0 N A:PRO104 4.8 20.8 1.0 CD2 A:TRP103 4.9 23.4 1.0

Iodine binding site 2 out of 6 in the Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:14.1 occ:1.00 N A:LEU53 3.5 9.5 1.0 NH1 A:ARG172 3.8 11.9 1.0 N A:ARG172 3.9 14.0 1.0 CB A:ARG172 3.9 15.8 1.0 CA A:ALA52 4.0 10.5 1.0 CB A:LYS171 4.0 12.0 1.0 CG A:ARG172 4.2 18.5 1.0 CB A:ALA52 4.2 10.9 1.0 C A:ALA52 4.3 9.0 1.0 CB A:LEU53 4.3 9.0 1.0 CA A:ARG172 4.5 13.0 1.0 CA A:LEU53 4.5 10.8 1.0 CG A:LYS171 4.6 13.9 1.0 CD A:ARG172 4.6 16.3 1.0 C A:LYS171 4.7 13.7 1.0 CA A:LYS171 4.7 11.5 1.0 O A:LEU53 4.8 10.2 1.0 N A:LYS171 4.8 11.0 1.0 CZ A:ARG172 4.8 13.2 1.0 O A:ILE51 4.9 10.3 1.0 CD1 A:LEU53 4.9 18.5 1.0 CG A:LEU53 5.0 20.0 1.0

Iodine binding site 3 out of 6 in the Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:24.3 occ:1.00 O A:HOH508 3.3 20.8 1.0 O A:HOH407 3.4 19.9 1.0 O A:HOH596 4.0 35.2 1.0 CG2 A:THR129 4.3 12.4 1.0 CA A:GLY122 4.4 13.1 1.0 N A:GLY122 4.9 13.1 1.0 O A:HOH421 5.0 20.2 1.0

Iodine binding site 4 out of 6 in the Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:35.1 occ:1.00 N A:PRO2 3.6 12.5 1.0 C A:GLY1 3.7 12.0 1.0 CA A:PRO2 3.9 12.4 1.0 CD A:PRO2 4.0 13.4 1.0 O A:HOH445 4.0 25.2 1.0 O A:GLY1 4.0 13.8 1.0 CA A:GLY1 4.1 13.9 1.0 CB A:ALA50 4.3 10.1 1.0 CB A:PRO2 4.5 12.3 1.0 N A:GLY1 4.6 16.6 1.0 CG A:PRO2 4.8 16.2 1.0 N A:ALA50 4.9 11.3 1.0 CA A:ALA50 5.0 10.8 1.0

Iodine binding site 5 out of 6 in the Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:99.1 occ:1.00 O A:HOH554 3.4 46.7 1.0 O A:HOH447 3.5 41.4 1.0 N A:ALA11 3.6 18.0 1.0 CA A:ILE10 3.9 15.6 1.0 O A:ALA11 4.1 21.1 1.0 O A:GLN9 4.2 19.1 1.0 CG1 A:ILE10 4.2 15.8 1.0 C A:ILE10 4.3 18.0 1.0 O B:HOH505 4.3 52.8 1.0 NZ B:LYS64 4.4 39.9 1.0 O A:SER41 4.6 18.6 1.0 CA A:ALA11 4.6 18.3 1.0 CB A:ILE10 4.6 15.9 1.0 CB A:ASN42 4.6 16.4 1.0 O A:HOH453 4.6 27.1 1.0 ND2 A:ASN42 4.7 17.3 1.0 C A:ALA11 4.8 20.1 1.0 CB A:THR40 4.8 23.1 1.0 CB A:ALA11 4.8 20.7 1.0 N A:ILE10 4.9 18.6 1.0 C A:GLN9 4.9 20.2 1.0 OG1 A:THR40 4.9 24.4 1.0

Iodine binding site 6 out of 6 in the Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of the Lectin Domain From the F17-Like Adhesin, Ucld within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:0.0 occ:1.00 O A:HOH435 3.1 38.7 1.0 NE1 A:TRP103 3.2 21.5 1.0 CZ2 A:TRP103 3.5 24.3 1.0 CE2 A:TRP103 3.6 23.6 1.0 O A:HOH574 4.0 45.7 1.0 O A:HOH468 4.1 26.6 1.0 CB A:THR134 4.2 19.7 1.0 OG1 A:THR134 4.3 22.4 1.0 CD1 A:TRP103 4.3 20.4 1.0 CG2 A:THR134 4.6 19.9 1.0 CH2 A:TRP103 4.7 24.8 1.0 O A:HOH505 4.8 25.6 1.0 CD2 A:TRP103 4.8 23.4 1.0

C.N.Spaulding, R.D.Klein, S.Ruer, A.L.Kau, H.L.Schreiber, Z.T.Cusumano, K.W.Dodson, J.S.Pinkner, D.H.Fremont, J.W.Janetka, H.Remaut, J.I.Gordon, S.J.Hultgren. Selective Depletion of Uropathogenic E. Coli From the Gut By A Fimh Antagonist. Nature V. 546 528 2017.
ISSN: ESSN 1476-4687
PubMed: 28614296
DOI: 10.1038/NATURE22972