Chlorine in PDB 6zht: UBA1-UBC13 Disulfide Mediated Complex

All present enzymatic activity of UBA1-UBC13 Disulfide Mediated Complex:
2.3.2.23; 6.2.1.45;

The structure of UBA1-UBC13 Disulfide Mediated Complex, PDB code: 6zht was solved by A.Schaefer, M.Misra, H.Schindelin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.71 / 2.30
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	181.39, 58.27, 137.46, 90, 109.72, 90
R / Rfree (%)	20.6 / 26.3

The binding sites of Chlorine atom in the UBA1-UBC13 Disulfide Mediated Complex (pdb code 6zht). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the UBA1-UBC13 Disulfide Mediated Complex, PDB code: 6zht:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the UBA1-UBC13 Disulfide Mediated Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of UBA1-UBC13 Disulfide Mediated Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1112 b:35.0 occ:1.00 HG C:SER379 2.7 39.5 1.0 HB3 C:LEU375 2.8 28.3 1.0 HE2 C:PHE382 2.9 29.0 1.0 HE22 C:GLN372 3.1 30.0 1.0 OG C:SER379 3.5 32.8 1.0 HB3 C:LYS381 3.6 29.3 1.0 HD2 C:PHE382 3.6 25.2 1.0 HB2 C:LEU375 3.6 28.3 1.0 CB C:LEU375 3.6 23.4 1.0 NE2 C:GLN372 3.6 24.9 1.0 HE21 C:GLN372 3.7 30.0 1.0 CE2 C:PHE382 3.7 24.1 1.0 O C:LEU375 3.7 23.7 1.0 C C:LEU375 3.8 18.5 1.0 HB3 C:SER379 3.8 38.6 1.0 HA C:LYS376 3.9 23.5 1.0 CD2 C:PHE382 4.0 20.9 1.0 N C:LYS376 4.1 15.8 1.0 CB C:SER379 4.1 32.1 1.0 HD2 C:LYS381 4.3 38.6 1.0 HD3 C:LYS381 4.3 38.6 1.0 CA C:LEU375 4.3 21.9 1.0 HB2 C:LYS381 4.4 29.3 1.0 HD13 C:LEU375 4.4 17.6 1.0 CB C:LYS381 4.4 24.3 1.0 HB2 C:SER379 4.4 38.6 1.0 H C:LYS376 4.4 19.1 1.0 HG2 C:LYS376 4.5 21.2 1.0 CA C:LYS376 4.5 19.4 1.0 HD22 C:LEU375 4.6 29.4 1.0 SD C:MET34 4.7 58.8 1.0 CD C:LYS381 4.7 32.1 1.0 CD C:GLN372 4.8 19.9 1.0 HA C:LEU375 4.8 26.4 1.0 CG C:LEU375 4.8 20.9 1.0 HG3 C:LYS376 4.8 21.2 1.0 CZ C:PHE382 4.9 22.7 1.0 H C:LYS381 4.9 32.8 1.0 CD1 C:LEU375 5.0 14.6 1.0

Chlorine binding site 2 out of 4 in the UBA1-UBC13 Disulfide Mediated Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of UBA1-UBC13 Disulfide Mediated Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1113 b:81.7 occ:0.50 HB2 C:LYS229 2.7 49.2 1.0 HB3 C:LYS229 3.0 49.2 1.0 H C:LYS229 3.1 46.4 1.0 O C:HOH1374 3.2 50.1 1.0 HE3 C:LYS229 3.2 54.3 1.0 CB C:LYS229 3.3 40.9 1.0 HE2 C:PHE210 3.7 36.5 1.0 HD2 C:LYS229 3.8 62.4 1.0 N C:LYS229 3.9 38.5 1.0 CE C:LYS229 4.1 45.1 1.0 CA C:LYS229 4.2 43.2 1.0 CD C:LYS229 4.2 51.9 1.0 CG C:LYS229 4.4 44.8 1.0 CE2 C:PHE210 4.5 30.3 1.0 HA C:PHE228 4.6 44.0 1.0 HE2 C:LYS229 4.6 54.3 1.0 HA C:LYS229 4.8 52.0 1.0 HZ2 C:LYS229 4.9 60.4 1.0 HZ C:PHE210 4.9 36.3 1.0 HG3 C:LYS229 5.0 53.9 1.0 HG2 C:LYS229 5.0 53.9 1.0

Chlorine binding site 3 out of 4 in the UBA1-UBC13 Disulfide Mediated Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of UBA1-UBC13 Disulfide Mediated Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1114 b:64.3 occ:1.00 HH22 C:ARG157 3.1 41.3 1.0 O C:ASP130 3.7 30.6 1.0 HD21 C:LEU310 3.8 32.5 1.0 HH12 C:ARG157 3.9 35.5 1.0 NH2 C:ARG157 3.9 34.3 1.0 HE1 C:HIS300 4.0 23.8 1.0 HO1 C:GOL1106 4.2 52.8 1.0 O1 C:GOL1106 4.2 43.9 1.0 HH21 C:ARG157 4.4 41.3 1.0 CE1 C:HIS300 4.5 19.7 1.0 HG C:LEU310 4.5 23.4 1.0 HA C:SER133 4.5 22.6 1.0 NH1 C:ARG157 4.5 29.4 1.0 HA C:THR131 4.6 32.3 1.0 ND1 C:HIS300 4.6 26.8 1.0 CD2 C:LEU310 4.6 27.0 1.0 O C:HOH1284 4.6 37.0 1.0 CZ C:ARG157 4.7 30.4 1.0 HD11 C:LEU310 4.7 28.6 1.0 HD23 C:LEU310 4.7 32.5 1.0 C C:ASP130 4.9 27.9 1.0 HB2 C:ALA303 4.9 33.8 1.0

Chlorine binding site 4 out of 4 in the UBA1-UBC13 Disulfide Mediated Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of UBA1-UBC13 Disulfide Mediated Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1115 b:53.3 occ:1.00 HD12 C:LEU426 3.6 48.4 1.0 HG3 C:LYS430 3.7 62.1 1.0 HD11 C:LEU426 3.7 48.4 1.0 HD2 C:TYR417 3.8 37.5 1.0 HG3 C:GLN429 3.8 39.0 1.0 HG2 C:GLN429 4.0 39.0 1.0 CD1 C:LEU426 4.0 40.2 1.0 HD11 C:ILE421 4.1 30.3 1.0 HB3 C:GLN429 4.1 30.9 1.0 CD2 C:TYR417 4.2 31.1 1.0 HA C:LYS430 4.2 48.2 1.0 HB2 C:TYR417 4.3 30.1 1.0 HD13 C:LEU426 4.3 48.4 1.0 O C:HOH1260 4.3 34.0 1.0 CG C:GLN429 4.3 32.4 1.0 CG C:LYS430 4.6 51.6 1.0 HB2 C:ALA433 4.6 44.4 1.0 HG2 C:LYS430 4.6 62.1 1.0 CB C:GLN429 4.7 25.6 1.0 HE2 C:TYR417 4.8 41.2 1.0 CE2 C:TYR417 4.8 34.2 1.0 H11 C:GOL1107 4.8 75.1 1.0 CG C:TYR417 4.8 31.0 1.0 N C:LYS430 4.8 38.6 1.0 C C:GLN429 4.8 23.9 1.0 O C:GLN429 4.8 32.6 1.0 CB C:TYR417 4.9 24.9 1.0 CD1 C:ILE421 4.9 25.1 1.0 CA C:LYS430 5.0 40.1 1.0

M.Misra, A.Schaefer, M.Kuhn, L.Pluska, I.Tessmer, T.Sommer, H.Schindelin. Atp Induced Conformational Changes Facilitate E1-E2 Disulfide Bridging in the Ubiquitin System. To Be Published.