Chlorine in PDB 8p14: USP28 Usp Domain in Complex with Vismodegib

All present enzymatic activity of USP28 Usp Domain in Complex with Vismodegib:
3.4.19.12;

The structure of USP28 Usp Domain in Complex with Vismodegib, PDB code: 8p14 was solved by F.Sauer, R.Karal Nair, C.Kisker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.46 / 2.57
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	106.634, 106.634, 329.857, 90, 90, 120
R / Rfree (%)	19.3 / 21.8

The binding sites of Chlorine atom in the USP28 Usp Domain in Complex with Vismodegib (pdb code 8p14). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the USP28 Usp Domain in Complex with Vismodegib, PDB code: 8p14:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the USP28 Usp Domain in Complex with Vismodegib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of USP28 Usp Domain in Complex with Vismodegib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:73.9 occ:0.78 CL1 A:VIS601 0.0 73.9 0.8 C11 A:VIS601 1.7 70.1 0.8 C10 A:VIS601 2.7 63.7 0.8 C12 A:VIS601 2.7 61.1 0.8 C14 A:VIS601 3.1 73.3 0.8 C15 A:VIS601 3.2 72.4 0.8 CD2 A:LEU264 3.4 98.8 1.0 C9 A:VIS601 4.0 55.5 0.8 C13 A:VIS601 4.0 67.4 0.8 N1 A:VIS601 4.0 75.5 0.8 CD2 A:LEU180 4.1 58.9 1.0 C16 A:VIS601 4.2 72.4 0.8 CE1 A:PHE292 4.3 75.2 1.0 OG1 A:THR364 4.4 68.2 1.0 CD1 A:LEU264 4.4 109.7 1.0 C8 A:VIS601 4.5 60.6 0.8 CD1 A:PHE292 4.5 70.5 1.0 CG A:LEU264 4.5 101.6 1.0 CZ A:PHE292 4.7 65.8 1.0 SD A:MET472 4.8 84.6 1.0 C18 A:VIS601 4.9 78.5 0.8 CG2 A:THR364 4.9 60.1 1.0 CG A:LEU180 4.9 75.4 1.0 CD1 A:LEU180 5.0 72.0 1.0 C17 A:VIS601 5.0 76.4 0.8

Chlorine binding site 2 out of 6 in the USP28 Usp Domain in Complex with Vismodegib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of USP28 Usp Domain in Complex with Vismodegib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:92.3 occ:0.78 CL A:VIS601 0.0 92.3 0.8 C5 A:VIS601 1.7 93.1 0.8 C6 A:VIS601 2.7 87.0 0.8 C4 A:VIS601 2.7 65.7 0.8 C7 A:VIS601 3.1 69.3 0.8 CA A:SER257 3.2 114.2 1.0 O2 A:VIS601 3.5 72.2 0.8 CE1 A:HIS261 3.5 113.1 1.0 OG A:SER257 3.5 128.5 1.0 N A:VIS601 3.7 55.6 0.8 CB A:THR260 3.7 98.9 1.0 O A:SER257 3.7 123.5 1.0 CB A:SER257 3.8 107.4 1.0 C A:SER257 4.0 122.6 1.0 C1 A:VIS601 4.0 71.8 0.8 C3 A:VIS601 4.0 66.3 0.8 OG1 A:THR260 4.0 128.3 1.0 OE2 A:GLU366 4.0 88.1 1.0 ND1 A:HIS261 4.0 124.4 1.0 CG2 A:THR260 4.1 99.8 1.0 NE2 A:HIS261 4.1 110.9 1.0 N A:SER257 4.1 107.7 1.0 O A:VAL256 4.2 144.6 1.0 C A:VAL256 4.4 129.0 1.0 C2 A:VIS601 4.5 66.8 0.8 CD A:GLU366 4.7 87.7 1.0 C8 A:VIS601 4.7 60.6 0.8 CG A:HIS261 4.8 120.5 1.0 CD2 A:HIS261 4.8 108.2 1.0 CG1 A:VAL256 4.9 110.9 1.0 OE1 A:GLU366 4.9 88.7 1.0 CA A:THR260 5.0 113.2 1.0

Chlorine binding site 3 out of 6 in the USP28 Usp Domain in Complex with Vismodegib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of USP28 Usp Domain in Complex with Vismodegib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:93.2 occ:1.00 CD A:ARG464 4.3 52.8 1.0 NH1 A:ARG464 4.3 65.0 1.0 OD1 A:ASN465 4.8 116.1 1.0 CB A:ARG464 4.9 54.0 1.0 CG A:ARG464 4.9 60.3 1.0

Chlorine binding site 4 out of 6 in the USP28 Usp Domain in Complex with Vismodegib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of USP28 Usp Domain in Complex with Vismodegib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:68.6 occ:1.00 O A:HOH774 2.8 65.9 1.0 NE2 A:GLN390 3.5 54.3 1.0 OE1 A:GLN390 4.2 53.4 1.0 CD A:GLN390 4.3 57.6 1.0 O A:HOH761 4.4 57.4 1.0 CE1 A:TYR432 4.4 60.0 1.0 CB A:TRP452 4.6 48.0 1.0 CD1 A:TRP439 4.7 60.4 1.0 NE1 A:TRP439 4.7 57.5 1.0 OH A:TYR432 4.8 71.6 1.0

Chlorine binding site 5 out of 6 in the USP28 Usp Domain in Complex with Vismodegib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of USP28 Usp Domain in Complex with Vismodegib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:117.8 occ:1.00 NH2 A:ARG406 3.1 67.2 1.0 CA A:GLY404 3.2 106.4 1.0 NH1 A:ARG406 3.9 68.0 1.0 CZ A:ARG406 3.9 80.3 1.0 O A:GLY404 4.1 113.1 1.0 C A:GLY404 4.2 94.2 1.0 N A:GLY404 4.2 125.5 1.0

Chlorine binding site 6 out of 6 in the USP28 Usp Domain in Complex with Vismodegib


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of USP28 Usp Domain in Complex with Vismodegib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl605 b:124.5 occ:1.00 O A:HOH784 3.1 103.3 1.0 O A:VAL335 3.4 107.8 1.0 CB A:GLU336 3.5 107.7 1.0 C A:VAL335 3.8 90.3 1.0 OE1 A:GLN352 4.1 129.8 1.0 N A:GLU336 4.3 110.5 1.0 O A:ALA333 4.3 76.6 1.0 CA A:GLU336 4.3 122.7 1.0 NH2 A:ARG354 4.4 113.0 1.0 O A:MET334 4.5 96.1 1.0 CB A:GLN352 4.5 97.2 1.0 CA A:VAL335 4.5 91.7 1.0 C A:MET334 4.6 81.9 1.0 NE A:ARG354 4.6 92.7 1.0 CZ A:ARG354 4.6 100.3 1.0 N A:VAL335 4.7 90.6 1.0 C A:GLU336 4.7 131.0 1.0 O A:GLN352 4.9 117.4 1.0

F.Sauer, R.Karal Nair, C.Kisker. USP28 Usp Domain in Complex with Vismodegib To Be Published.