Iodine in PDB 3unf: Mouse 20S Immunoproteasome in Complex with Pr-957

The structure of Mouse 20S Immunoproteasome in Complex with Pr-957, PDB code: 3unf was solved by E.Huber, M.Basler, R.Schwab, W.Heinemeyer, C.Kirk, M.Groettrup, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 2.90
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	117.300, 194.600, 157.700, 90.00, 107.10, 90.00
R / Rfree (%)	23.5 / 27.5

The structure of Mouse 20S Immunoproteasome in Complex with Pr-957 also contains other interesting chemical elements:

Potassium	(K)	13 atoms
Chlorine	(Cl)	41 atoms

The binding sites of Iodine atom in the Mouse 20S Immunoproteasome in Complex with Pr-957 (pdb code 3unf). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Mouse 20S Immunoproteasome in Complex with Pr-957, PDB code: 3unf:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Mouse 20S Immunoproteasome in Complex with Pr-957


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Mouse 20S Immunoproteasome in Complex with Pr-957 within 5.0Å range: probe atom residue distance (Å) B Occ H:I302 b:49.3 occ:1.00 O21 H:04C301 3.2 9.9 1.0 N H:SER129 3.8 35.7 1.0 N H:GLY47 4.0 36.7 1.0 CA H:GLY47 4.0 35.3 1.0 CA H:GLY128 4.1 38.0 1.0 C12 H:04C301 4.2 11.9 1.0 C H:GLY128 4.3 36.9 1.0 O13 H:04C301 4.3 15.4 1.0 CB H:SER129 4.5 35.6 1.0 C9 H:04C301 4.5 9.4 1.0 OG H:SER129 4.6 35.3 1.0 CA H:SER129 4.6 36.0 1.0 C H:ALA46 4.7 38.9 1.0 C10 H:04C301 4.7 10.0 1.0 N H:THR1 4.7 10.0 1.0 CB H:ALA46 4.9 36.7 1.0 CB H:THR1 4.9 9.9 1.0 C H:GLY47 5.0 34.3 1.0

Iodine binding site 2 out of 6 in the Mouse 20S Immunoproteasome in Complex with Pr-957


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Mouse 20S Immunoproteasome in Complex with Pr-957 within 5.0Å range: probe atom residue distance (Å) B Occ K:I302 b:53.5 occ:1.00 O13 K:04C301 3.1 14.7 1.0 O21 K:04C301 3.2 12.1 1.0 N K:GLY47 4.0 32.9 1.0 CA K:GLY47 4.0 34.3 1.0 OG K:SER46 4.0 33.0 1.0 N K:SER130 4.1 33.6 1.0 CA K:GLY129 4.2 33.2 1.0 C12 K:04C301 4.4 12.4 1.0 C K:GLY129 4.4 33.4 1.0 C9 K:04C301 4.5 10.9 1.0 O K:HOH427 4.6 23.7 1.0 N K:THR1 4.7 9.1 1.0 C10 K:04C301 4.8 10.3 1.0 C K:SER46 4.8 33.3 1.0 CB K:SER130 4.9 34.3 1.0 CA K:SER130 4.9 34.0 1.0 C K:GLY47 5.0 34.6 1.0 CB K:THR1 5.0 7.6 1.0 OG K:SER130 5.0 33.9 1.0

Iodine binding site 3 out of 6 in the Mouse 20S Immunoproteasome in Complex with Pr-957


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Mouse 20S Immunoproteasome in Complex with Pr-957 within 5.0Å range: probe atom residue distance (Å) B Occ N:I202 b:48.9 occ:1.00 O21 N:04C201 3.4 3.3 1.0 N N:SER129 3.7 34.2 1.0 N N:GLY47 3.7 33.9 1.0 CA N:GLY47 3.9 35.0 1.0 CB N:SER129 4.2 33.5 1.0 CA N:GLY128 4.3 36.9 1.0 C N:GLY128 4.3 34.8 1.0 CA N:SER129 4.4 34.2 1.0 O13 N:04C201 4.5 3.3 1.0 OG N:SER129 4.6 33.6 1.0 C9 N:04C201 4.7 3.1 1.0 CB N:SER46 4.8 33.6 1.0 C N:SER46 4.8 33.4 1.0 C12 N:04C201 4.9 3.0 1.0 N N:THR1 4.9 3.2 1.0 CB N:THR1 4.9 3.2 1.0 C N:GLY47 5.0 39.9 1.0

Iodine binding site 4 out of 6 in the Mouse 20S Immunoproteasome in Complex with Pr-957


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Mouse 20S Immunoproteasome in Complex with Pr-957 within 5.0Å range: probe atom residue distance (Å) B Occ V:I302 b:17.7 occ:1.00 O21 V:04C301 3.3 4.5 1.0 C12 V:04C301 3.8 5.2 1.0 N V:GLY47 3.9 30.2 1.0 N V:SER129 3.9 31.7 1.0 CA V:GLY47 3.9 28.9 1.0 CA V:GLY128 4.1 38.4 1.0 C V:GLY128 4.3 32.3 1.0 CB V:SER129 4.5 27.8 1.0 C9 V:04C301 4.5 4.3 1.0 O13 V:04C301 4.5 6.0 1.0 C10 V:04C301 4.6 4.5 1.0 OG V:SER129 4.6 29.1 1.0 C V:ALA46 4.6 31.4 1.0 N V:THR1 4.7 4.3 1.0 CA V:SER129 4.7 27.9 1.0 CB V:ALA46 4.8 32.5 1.0 C V:GLY47 4.9 30.2 1.0 CB V:THR1 4.9 3.7 1.0 O V:THR1 5.0 4.3 1.0 O V:GLY47 5.0 43.4 1.0

Iodine binding site 5 out of 6 in the Mouse 20S Immunoproteasome in Complex with Pr-957


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Mouse 20S Immunoproteasome in Complex with Pr-957 within 5.0Å range: probe atom residue distance (Å) B Occ Y:I302 b:55.9 occ:1.00 O21 Y:04C301 3.2 7.2 1.0 C12 Y:04C301 3.9 8.7 1.0 N Y:GLY47 4.0 40.8 1.0 OG Y:SER46 4.0 42.3 1.0 CA Y:GLY47 4.0 41.7 1.0 N Y:SER130 4.0 42.3 1.0 CA Y:GLY129 4.2 42.0 1.0 O13 Y:04C301 4.3 10.2 1.0 C Y:GLY129 4.4 42.1 1.0 O Y:HOH427 4.4 23.5 1.0 C9 Y:04C301 4.5 6.5 1.0 C10 Y:04C301 4.6 7.0 1.0 N Y:THR1 4.7 5.9 1.0 CB Y:SER130 4.8 43.0 1.0 OG Y:SER130 4.8 42.1 1.0 C Y:SER46 4.9 40.8 1.0 CB Y:THR1 4.9 3.7 1.0 CA Y:SER130 4.9 42.7 1.0 C Y:GLY47 5.0 42.9 1.0

Iodine binding site 6 out of 6 in the Mouse 20S Immunoproteasome in Complex with Pr-957


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Mouse 20S Immunoproteasome in Complex with Pr-957 within 5.0Å range: probe atom residue distance (Å) B Occ b:I202 b:46.4 occ:1.00 O21 b:04C201 3.2 3.2 1.0 N b:SER129 3.7 33.6 1.0 N b:GLY47 3.8 33.8 1.0 CA b:GLY47 4.0 35.8 1.0 CB b:SER129 4.1 33.4 1.0 O13 b:04C201 4.2 3.2 1.0 C b:GLY128 4.3 33.8 1.0 CA b:GLY128 4.3 34.1 1.0 CA b:SER129 4.4 33.9 1.0 OG b:SER129 4.5 32.5 1.0 C9 b:04C201 4.6 3.1 1.0 CB b:THR1 4.7 2.9 1.0 CB b:SER46 4.8 44.9 1.0 C12 b:04C201 4.8 2.9 1.0 N b:THR1 4.9 3.0 1.0 C b:SER46 4.9 33.5 1.0

E.M.Huber, M.Basler, R.Schwab, W.Heinemeyer, C.J.Kirk, M.Groettrup, M.Groll. Immuno- and Constitutive Proteasome Crystal Structures Reveal Differences in Substrate and Inhibitor Specificity. Cell(Cambridge,Mass.) V. 148 727 2012.
ISSN: ISSN 0092-8674
PubMed: 22341445
DOI: 10.1016/J.CELL.2011.12.030