Iodine in PDB 3w31: Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi

All present enzymatic activity of Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi:
6.3.2.19;

The structure of Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi, PDB code: 3w31 was solved by A.Nishide, M.Kim, K.Takagi, C.Sasakawa, T.Mizushima, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.10 / 2.96
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	119.238, 119.238, 69.985, 90.00, 90.00, 120.00
R / Rfree (%)	24.5 / 28.4

The binding sites of Iodine atom in the Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi (pdb code 3w31). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi, PDB code: 3w31:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:0.2 occ:1.00 O A:GLU89 3.4 67.2 1.0 CB A:SER205 3.7 72.8 1.0 OG A:SER204 3.9 68.9 1.0 N A:SER205 3.9 72.7 1.0 CB A:SER203 4.1 79.0 1.0 C A:GLU89 4.2 66.5 1.0 N A:SER204 4.3 75.3 1.0 CA A:SER205 4.4 71.3 1.0 CD1 A:TYR90 4.5 72.7 1.0 OG A:SER203 4.5 80.2 1.0 CB A:TYR90 4.8 67.5 1.0 N A:TYR90 4.9 66.7 1.0 C A:SER204 4.9 74.1 1.0 OG A:SER205 4.9 76.9 1.0 CB A:GLU89 4.9 65.5 1.0 CA A:TYR90 4.9 65.7 1.0 CA A:GLU89 4.9 65.0 1.0 CA A:SER203 4.9 78.3 1.0 CA A:SER204 4.9 74.3 1.0 CB A:SER204 4.9 72.5 1.0 C A:SER203 5.0 76.6 1.0

Iodine binding site 2 out of 4 in the Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi within 5.0Å range: probe atom residue distance (Å) B Occ B:I201 b:65.3 occ:1.00 CD1 B:LEU15 3.5 60.2 1.0 NE B:ARG102 3.7 64.9 1.0 NH2 B:ARG102 3.7 62.3 1.0 CG2 B:VAL20 3.9 68.0 1.0 N B:VAL20 4.0 67.0 1.0 CB B:ARG102 4.1 60.4 1.0 CZ B:ARG102 4.1 64.6 1.0 CA B:ARG102 4.2 58.4 1.0 CA B:PRO19 4.2 67.6 1.0 CD1 B:LEU105 4.3 51.0 1.0 CA B:LEU15 4.3 62.8 1.0 CG B:ARG102 4.5 62.2 1.0 CB B:VAL20 4.6 67.3 1.0 C B:PRO19 4.6 67.1 1.0 N B:ARG102 4.6 59.7 1.0 CB B:LEU15 4.7 63.0 1.0 N B:LEU15 4.7 64.1 1.0 CD B:ARG102 4.7 63.5 1.0 CG B:LEU15 4.7 62.8 1.0 CG B:ARG14 4.7 66.2 1.0 CB B:PRO19 4.8 67.3 1.0 NE B:ARG14 4.9 69.4 1.0 O B:GLU18 4.9 69.6 1.0 CA B:VAL20 4.9 66.4 1.0 O B:ARG14 5.0 64.7 1.0 C B:ARG14 5.0 64.6 1.0

Iodine binding site 3 out of 4 in the Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi within 5.0Å range: probe atom residue distance (Å) B Occ B:I202 b:0.9 occ:0.98 CD1 B:LEU83 3.6 44.7 1.0 NH2 B:ARG85 4.0 65.2 1.0 CG B:ASP81 4.0 52.1 1.0 CB B:LYS82 4.0 47.4 1.0 CB B:ASP81 4.1 48.5 1.0 N B:LYS82 4.2 48.6 1.0 OD2 B:ASP81 4.2 55.3 1.0 CG B:LEU83 4.2 46.0 1.0 N B:LEU83 4.3 45.5 1.0 OD1 B:ASP81 4.3 55.1 1.0 CD B:LYS82 4.4 54.6 1.0 CG B:LYS82 4.5 51.6 1.0 CA B:LYS82 4.6 47.6 1.0 CB B:LEU83 4.6 46.7 1.0 C B:LYS82 4.8 46.2 1.0 CZ B:ARG85 4.9 63.3 1.0

Iodine binding site 4 out of 4 in the Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structual Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi within 5.0Å range: probe atom residue distance (Å) B Occ B:I203 b:0.9 occ:0.74 NH2 B:ARG141 3.0 66.5 1.0 C B:SER45 3.8 57.5 1.0 N B:PRO46 3.8 56.2 1.0 CZ B:ARG141 4.0 67.0 1.0 O B:SER45 4.0 56.2 1.0 O B:ASP44 4.0 66.6 1.0 C B:ASP44 4.1 65.4 1.0 CA B:PRO46 4.2 55.0 1.0 N B:SER45 4.2 62.4 1.0 CA B:SER45 4.2 59.5 1.0 NH1 B:ARG141 4.3 66.7 1.0 CG B:PRO46 4.3 55.3 1.0 CD B:PRO46 4.3 56.0 1.0 CG2 B:ILE137 4.5 53.5 1.0 CB B:PRO46 4.8 56.3 1.0 CA B:ASP44 4.8 66.3 1.0 NE B:ARG141 5.0 65.7 1.0

A.Nishide, M.Kim, K.Takagi, A.Himeno, T.Sanada, C.Sasakawa, T.Mizushima. Structural Basis For the Recognition of UBC13 By the Shigella Flexneri Effector Ospi. J.Mol.Biol. 2013.
ISSN: ESSN 1089-8638
PubMed: 23542009
DOI: 10.1016/J.JMB.2013.02.037