Chlorine in PDB 5lf7: Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom

All present enzymatic activity of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom:
3.4.25.1;

The structure of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom, PDB code: 5lf7 was solved by J.Schrader, F.Henneberg, R.Mata, K.Tittmann, T.R.Schneider, H.Stark, G.Bourenkov, A.Chari, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	170.33 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	113.410, 202.610, 314.510, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 21.3

The structure of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom also contains other interesting chemical elements:

Magnesium	(Mg)	10 atoms
Potassium	(K)	6 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 63;

Binding sites:

The binding sites of Chlorine atom in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom (pdb code 5lf7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 63 binding sites of Chlorine where determined in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom, PDB code: 5lf7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:50.5 occ:1.00 O A:HOH473 2.9 74.0 1.0 O C:HOH418 2.9 49.2 1.0 N A:SER6 3.2 37.5 1.0 NH2 C:ARG5 3.5 58.2 1.0 CB A:SER6 3.8 43.0 1.0 CD2 A:PHE7 3.8 35.0 1.0 CE2 A:PHE7 3.9 35.4 1.0 CA A:TYR5 3.9 40.2 1.0 CA A:SER6 4.0 38.8 1.0 C A:TYR5 4.0 38.7 1.0 N B:SER2 4.1 46.7 1.0 O A:GLY4 4.2 54.2 1.0 OG A:SER6 4.3 47.8 1.0 CZ C:ARG5 4.4 58.5 1.0 CD1 C:TYR3 4.5 41.2 1.0 N A:PHE7 4.5 36.4 1.0 NH1 C:ARG5 4.6 60.0 1.0 CB A:TYR5 4.7 37.9 1.0 C A:SER6 4.7 37.8 1.0 CE1 C:TYR3 4.8 41.1 1.0 CD2 A:TYR5 4.9 38.3 1.0 CG A:PHE7 5.0 35.0 1.0 N A:TYR5 5.0 43.7 1.0

Chlorine binding site 2 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:72.9 occ:1.00 N A:ARG219 3.2 47.5 1.0 CA A:ARG218 3.8 47.6 1.0 CB A:ARG219 3.9 50.1 1.0 C A:ARG218 4.0 47.4 1.0 CA A:ARG219 4.1 49.4 1.0 CB A:ARG218 4.2 48.4 1.0 CZ A:ARG219 4.3 49.8 1.0 CG A:ARG219 4.3 50.6 1.0 NH2 A:ARG219 4.4 51.9 1.0 NH1 A:ARG219 4.5 47.6 1.0 NE A:ARG219 4.6 50.8 1.0 O A:ARG219 4.6 52.4 1.0 CG A:PRO66 4.7 36.6 1.0 CD A:PRO66 4.8 36.6 1.0 CE2 A:PHE217 4.9 46.2 1.0 C A:ARG219 4.9 50.3 1.0 O A:PHE217 4.9 44.6 1.0

Chlorine binding site 3 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:56.6 occ:1.00 O H:HOH465 3.0 48.1 1.0 NH2 A:ARG90 3.1 32.1 1.0 O H:HOH457 3.5 62.5 1.0 ND1 A:HIS87 3.5 52.6 1.0 O A:HOH441 3.6 45.4 1.0 CA A:HIS87 3.7 34.9 1.0 CB A:HIS87 3.7 38.0 1.0 CD A:ARG90 3.8 31.8 1.0 CG A:HIS87 4.1 44.5 1.0 OG H:SER70 4.1 42.5 1.0 O A:HOH461 4.1 59.4 1.0 N A:HIS87 4.2 33.0 1.0 CB H:SER70 4.2 39.6 1.0 CZ A:ARG90 4.2 32.5 1.0 NZ G:LYS116 4.3 57.9 1.0 NE A:ARG90 4.4 32.6 1.0 CG1 A:VAL86 4.5 33.3 1.0 CA H:SER70 4.6 38.6 1.0 CE1 A:HIS87 4.7 53.5 1.0 C A:VAL86 4.7 31.5 1.0 O A:HOH458 4.8 45.9 1.0 CE G:LYS116 4.8 49.9 1.0 O A:HOH486 4.8 61.0 1.0 O A:VAL86 4.8 29.1 1.0 CG A:ARG90 4.9 31.9 1.0 C A:HIS87 5.0 32.9 1.0

Chlorine binding site 4 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:68.8 occ:1.00 O A:HOH472 2.8 34.2 1.0 O A:HOH489 3.1 50.5 1.0 CG2 A:THR68 3.8 41.3 1.0 CB A:THR68 4.0 42.3 1.0 CB A:PRO103 4.1 40.6 1.0 NE2 A:GLN94 4.1 39.0 1.0 CA A:PRO103 4.1 39.7 1.0 CD2 A:TYR97 4.2 37.2 1.0 NZ A:LYS69 4.2 67.1 1.0 CB A:TYR97 4.5 34.6 1.0 CG A:TYR97 4.5 35.8 1.0 OE2 H:GLU65 4.7 56.5 1.0 CG A:PRO103 4.8 42.2 1.0 CE2 A:TYR97 4.8 38.4 1.0 CA A:THR68 4.9 42.2 1.0 CE1 A:HIS70 4.9 49.0 1.0 OE1 H:GLU65 4.9 50.0 1.0 N A:ILE104 4.9 36.8 1.0 OG1 A:THR68 5.0 43.8 1.0 O A:ALA93 5.0 33.2 1.0 ND1 A:HIS70 5.0 49.8 1.0

Chlorine binding site 5 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:44.1 occ:1.00 O B:HOH495 2.8 50.6 1.0 CL B:CL302 3.0 64.1 1.0 O I:HOH542 3.1 55.1 1.0 NE2 B:GLN95 3.2 37.7 1.0 N B:GLU70 3.3 49.4 1.0 CB B:ASN69 3.7 42.1 1.0 CB B:GLU70 3.9 59.2 1.0 CA B:ASN69 3.9 42.9 1.0 ND2 I:ASN71 4.0 37.0 1.0 C B:ASN69 4.1 45.9 1.0 OE1 B:GLU70 4.2 70.8 1.0 CA B:GLU70 4.2 53.8 1.0 CD B:GLN95 4.3 36.8 1.0 CG I:ASN71 4.4 37.5 1.0 CD2 B:LEU98 4.4 39.0 1.0 O I:HOH476 4.6 49.1 1.0 OE1 B:GLN95 4.7 37.3 1.0 CB I:ASN71 4.7 37.5 1.0 CG B:ASN69 4.7 44.0 1.0 O B:HOH452 4.8 37.5 1.0 CG B:GLU70 4.9 66.5 1.0 OD1 I:ASN71 4.9 37.8 1.0 CD B:GLU70 4.9 73.0 1.0

Chlorine binding site 6 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:64.1 occ:1.00 O B:HOH462 2.7 40.1 1.0 CL B:CL301 3.0 44.1 1.0 CB B:PRO104 3.8 41.7 1.0 ND2 B:ASN69 3.8 45.4 1.0 CA B:PRO104 3.8 40.8 1.0 CD2 B:LEU98 3.9 39.0 1.0 CB B:ASN69 3.9 42.1 1.0 O I:HOH542 4.0 55.1 1.0 CG B:ASN69 4.1 44.0 1.0 NE2 B:GLN95 4.4 37.7 1.0 N B:GLU70 4.4 49.4 1.0 CD1 B:LEU98 4.4 38.3 1.0 CB B:LEU98 4.5 36.9 1.0 CG B:LEU98 4.5 38.3 1.0 CB B:GLU70 4.6 59.2 1.0 N B:PRO104 4.7 41.7 1.0 N B:ILE105 4.7 39.2 1.0 C B:PRO104 4.8 39.8 1.0 CG B:PRO104 4.9 42.9 1.0 O B:ALA94 4.9 34.2 1.0 OD1 B:ASN69 5.0 42.7 1.0

Chlorine binding site 7 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:72.5 occ:1.00 O C:HOH425 3.2 63.9 1.0 N C:GLY162 3.2 53.2 1.0 CA C:ILE161 3.6 52.7 1.0 CG1 C:VAL26 3.7 50.6 1.0 O C:HOH452 3.7 61.2 1.0 CB C:ILE161 3.9 51.0 1.0 C C:ILE161 3.9 53.7 1.0 O C:GLY162 4.0 59.0 1.0 CB C:ALA165 4.1 63.2 1.0 CA C:GLY162 4.2 54.4 1.0 CG2 C:ILE161 4.2 51.0 1.0 C C:GLY162 4.5 57.4 1.0 CG C:LYS27 4.5 67.6 1.0 CB C:VAL26 4.8 50.5 1.0 N C:ILE161 4.9 53.0 1.0 CA C:LYS27 4.9 62.1 1.0 N C:LYS27 5.0 57.2 1.0 O C:ALA160 5.0 54.4 1.0 C C:VAL26 5.0 55.5 1.0

Chlorine binding site 8 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:76.1 occ:1.00 O C:HOH415 2.8 55.5 1.0 NH2 C:ARG86 3.4 57.6 1.0 NH2 C:ARG117 3.4 58.5 1.0 NE C:ARG117 3.4 57.5 1.0 NH1 C:ARG86 3.7 57.3 1.0 CD1 C:LEU114 3.7 43.0 1.0 CZ C:ARG117 3.9 56.6 1.0 CZ C:ARG86 4.0 57.3 1.0 CE1 C:TYR118 4.2 39.5 1.0 O C:HOH462 4.2 77.9 1.0 NH1 C:ARG124 4.5 68.2 1.0 CD C:ARG117 4.6 55.6 1.0 OH C:TYR118 4.8 40.9 1.0

Chlorine binding site 9 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:84.6 occ:1.00 O D:HOH427 3.1 43.1 1.0 N D:GLY171 3.2 52.0 1.0 CG2 D:ILE31 3.4 54.3 1.0 OG D:SER174 3.5 62.0 1.0 CA D:ILE170 3.6 52.7 1.0 O D:HOH411 3.8 76.7 1.0 C D:ILE170 3.9 53.2 1.0 CE D:LYS32 3.9 68.1 1.0 CB D:ILE170 3.9 51.8 1.0 O D:GLY171 3.9 54.9 1.0 NZ D:LYS32 4.0 69.2 1.0 CA D:GLY171 4.1 52.6 1.0 CB D:SER174 4.2 61.8 1.0 CG2 D:ILE170 4.2 51.4 1.0 CB D:ILE31 4.3 53.1 1.0 C D:GLY171 4.5 54.3 1.0 O D:ALA169 4.8 53.0 1.0 N D:ILE170 4.9 52.8 1.0

Chlorine binding site 10 out of 63 in the Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Human 20S Proteasome Complex with Ixazomib at 2.0 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:71.5 occ:1.00 O D:HOH418 2.9 50.0 1.0 OG1 D:THR161 3.4 46.9 1.0 N E:THR78 3.5 44.2 1.0 CA E:LEU77 3.7 42.0 1.0 CD2 E:LEU77 3.8 45.9 1.0 OG1 E:THR78 3.8 53.7 1.0 CB D:SER159 4.0 45.0 1.0 OG D:SER159 4.0 45.0 1.0 C E:LEU77 4.1 41.7 1.0 O D:HOH466 4.2 61.9 1.0 CB E:LEU77 4.3 42.5 1.0 O E:GLY76 4.4 40.6 1.0 CA E:THR78 4.6 46.3 1.0 N E:LEU77 4.7 40.1 1.0 CG E:LEU77 4.7 43.7 1.0 O D:SER159 4.7 44.6 1.0 CB E:THR78 4.8 50.9 1.0 CB D:THR161 4.8 47.7 1.0 C E:GLY76 4.9 40.1 1.0

J.Schrader, F.Henneberg, R.A.Mata, K.Tittmann, T.R.Schneider, H.Stark, G.Bourenkov, A.Chari. The Inhibition Mechanism of Human 20S Proteasomes Enables Next-Generation Inhibitor Design. Science V. 353 594 2016.
ISSN: ESSN 1095-9203
PubMed: 27493187
DOI: 10.1126/SCIENCE.AAF8993