Chlorine in PDB 5l6i: UBA1 in Complex with Ub-MLN4924 Covalent Adduct

All present enzymatic activity of UBA1 in Complex with Ub-MLN4924 Covalent Adduct:
6.2.1.45;

The structure of UBA1 in Complex with Ub-MLN4924 Covalent Adduct, PDB code: 5l6i was solved by M.Misra, H.Schindelin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.76
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.500, 191.890, 230.197, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 22

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Chlorine atom in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct (pdb code 5l6i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 16 binding sites of Chlorine where determined in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct, PDB code: 5l6i:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1102 b:46.8 occ:1.00 NH1 A:ARG96 2.9 61.6 1.0 CB A:ALA97 4.0 55.3 1.0 CZ A:ARG96 4.2 59.3 1.0 NH2 A:ARG96 4.9 60.0 1.0 CA A:ALA97 5.0 53.2 1.0

Chlorine binding site 2 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1103 b:64.2 occ:1.00 CE1 A:HIS300 3.9 49.1 1.0 O A:ASP130 4.0 47.4 1.0 ND1 A:HIS300 4.1 49.9 1.0 NH1 A:ARG157 4.4 56.2 1.0 NH2 A:ARG157 4.4 55.8 1.0 CD2 A:LEU310 4.7 47.8 1.0 CZ A:ARG157 4.9 55.7 1.0 CA A:SER133 4.9 42.7 1.0 CB A:ALA303 5.0 48.2 1.0

Chlorine binding site 3 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1104 b:77.2 occ:1.00 OE1 A:GLU180 3.9 58.9 1.0 O A:HOH1406 3.9 37.8 1.0 CD2 A:PHE857 4.3 37.7 1.0 CD1 A:TYR24 4.3 31.5 1.0 CG A:LYS854 4.5 40.5 1.0 CE2 A:PHE857 4.6 37.2 1.0 CG A:PHE857 4.6 36.9 1.0 CE1 A:TYR24 4.8 32.1 1.0

Chlorine binding site 4 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1105 b:45.7 occ:1.00 O A:HOH1377 2.8 43.0 1.0 O A:HOH1320 3.3 33.4 1.0 N A:LYS28 3.9 45.6 1.0 N A:GLU29 3.9 48.7 1.0 CG A:GLU29 4.0 58.6 1.0 CA A:GLY27 4.3 40.1 1.0 CB A:GLU29 4.3 53.6 1.0 C A:GLY27 4.5 42.0 1.0 CA A:LYS28 4.7 47.8 1.0 CB A:LYS28 4.7 51.7 1.0 CA A:GLU29 4.8 50.1 1.0 C A:LYS28 4.8 47.5 1.0

Chlorine binding site 5 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1106 b:69.2 occ:1.00 O A:LEU32 4.3 45.0 1.0 CB A:LEU32 4.4 42.3 1.0 CG2 A:THR36 4.4 42.2 1.0 C A:LEU32 4.5 42.9 1.0 CB C:LEU32 4.6 41.5 1.0 N A:LYS33 4.8 41.9 1.0 CD1 C:LEU32 4.9 43.5 1.0 CG A:LYS33 4.9 48.0 1.0

Chlorine binding site 6 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1107 b:68.1 occ:1.00 CD2 A:PHE821 3.8 39.8 1.0 O A:HOH1405 3.9 36.4 1.0 NZ A:LYS617 4.1 30.2 1.0 CE A:LYS617 4.4 30.5 1.0 CE2 A:PHE821 4.5 39.5 1.0 NE2 A:GLN621 4.7 47.3 1.0 CG A:PHE821 4.7 40.0 1.0 CB A:PHE821 4.8 39.9 1.0

Chlorine binding site 7 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1108 b:73.8 occ:1.00 O A:HOH1359 3.8 37.8 1.0 CD A:GLU822 3.9 50.1 1.0 OE1 A:GLU822 4.1 52.8 1.0 CG A:GLU822 4.1 48.3 1.0 OE1 A:GLU475 4.2 62.0 1.0 OE2 A:GLU822 4.2 50.1 1.0 O A:ASP824 4.3 42.1 1.0 CD A:GLU475 4.5 57.9 1.0 CG A:GLU475 4.5 53.2 1.0 CB A:ASP824 4.5 38.8 1.0 C A:ASP824 4.7 40.9 1.0

Chlorine binding site 8 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl102 b:58.2 occ:1.00 O A:HOH1375 2.9 47.9 1.0 NH2 B:ARG74 3.0 62.9 1.0 CZ B:ARG74 3.8 56.3 1.0 NE A:ARG861 3.9 55.8 1.0 O B:HOH206 3.9 33.5 1.0 NH1 B:ARG74 4.1 53.4 1.0 NH1 A:ARG861 4.3 60.2 1.0 CZ A:ARG861 4.5 60.8 1.0 CD A:ARG861 4.8 51.2 1.0 NE B:ARG74 4.8 52.9 1.0

Chlorine binding site 9 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1102 b:52.2 occ:1.00 O C:HOH1385 3.2 36.3 1.0 O C:HOH1255 3.6 28.6 1.0 N C:LYS28 3.7 41.6 1.0 N C:GLU29 3.9 47.1 1.0 CG C:GLU29 4.1 61.2 1.0 CA C:GLY27 4.2 36.5 1.0 C C:GLY27 4.3 38.0 1.0 CB C:GLU29 4.3 54.1 1.0 CA C:LYS28 4.6 44.7 1.0 CB C:LYS28 4.6 48.7 1.0 CA C:GLU29 4.7 49.1 1.0 C C:LYS28 4.7 44.9 1.0

Chlorine binding site 10 out of 16 in the UBA1 in Complex with Ub-MLN4924 Covalent Adduct


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of UBA1 in Complex with Ub-MLN4924 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1103 b:59.5 occ:1.00 NH2 D:ARG74 2.9 61.1 1.0 NH1 C:ARG861 2.9 54.7 1.0 CZ D:ARG74 3.8 56.8 1.0 O D:HOH207 3.8 41.0 1.0 NH1 D:ARG74 4.2 55.2 1.0 CZ C:ARG861 4.3 55.2 1.0 NE D:ARG74 4.8 54.9 1.0

M.Misra, M.Kuhn, M.Lobel, H.An, A.V.Statsyuk, C.Sotriffer, H.Schindelin. Dissecting the Specificity of Adenosyl Sulfamate Inhibitors Targeting the Ubiquitin-Activating Enzyme. Structure V. 25 1120 2017.
ISSN: ISSN 1878-4186
PubMed: 28578874
DOI: 10.1016/J.STR.2017.05.001