Chlorine in PDB 5l6j: UBA1 in Complex with Ub-MLN7243 Covalent Adduct

All present enzymatic activity of UBA1 in Complex with Ub-MLN7243 Covalent Adduct:
6.2.1.45;

The structure of UBA1 in Complex with Ub-MLN7243 Covalent Adduct, PDB code: 5l6j 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 / 2.68
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.476, 193.920, 230.219, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 22.4

The structure of UBA1 in Complex with Ub-MLN7243 Covalent Adduct also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the UBA1 in Complex with Ub-MLN7243 Covalent Adduct (pdb code 5l6j). 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 in Complex with Ub-MLN7243 Covalent Adduct, PDB code: 5l6j:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the UBA1 in Complex with Ub-MLN7243 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-MLN7243 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1103 b:56.7 occ:1.00 NZ A:LYS381 3.2 45.7 1.0 O A:HOH1275 3.2 54.4 1.0 O A:GLY178 3.6 36.4 1.0 O A:VAL25 3.8 27.5 1.0 CE A:LYS381 3.9 42.8 1.0 O A:HOH1335 4.2 28.4 1.0 C A:GLY178 4.4 34.5 1.0 CA A:GLY178 4.5 33.6 1.0 C A:VAL25 4.5 28.4 1.0 O A:LEU26 4.6 34.0 1.0 O A:TYR24 4.6 36.7 1.0 C A:LEU26 4.7 33.2 1.0 OD2 A:ASP175 4.7 30.6 1.0 O3 A:SO41102 4.8 0.5 1.0 N A:GLY27 4.9 35.8 1.0 O1 A:GOL1109 5.0 68.9 1.0

Chlorine binding site 2 out of 4 in the UBA1 in Complex with Ub-MLN7243 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-MLN7243 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1104 b:59.8 occ:1.00 O A:HOH1483 2.5 39.7 1.0 NH2 A:ARG157 3.5 56.2 1.0 O A:ASP130 3.6 47.2 1.0 NH1 A:ARG157 4.2 54.2 1.0 CZ A:ARG157 4.3 54.4 1.0 CD2 A:LEU310 4.4 47.3 1.0 CE1 A:HIS300 4.5 45.2 1.0 ND1 A:HIS300 4.6 46.7 1.0 C A:ASP130 4.8 45.0 1.0 CG A:LEU310 4.8 46.6 1.0 CD1 A:LEU310 5.0 45.9 1.0

Chlorine binding site 3 out of 4 in the UBA1 in Complex with Ub-MLN7243 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-MLN7243 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1102 b:62.1 occ:1.00 CG1 C:VAL117 3.6 47.8 1.0 O C:LEU114 3.7 49.5 1.0 OD1 C:ASP136 4.5 40.7 1.0 CG C:ASP136 4.7 40.3 1.0 CG C:LEU114 4.7 45.6 1.0 CG1 C:ILE140 4.8 32.7 1.0 OD2 C:ASP136 4.8 39.8 1.0 O C:ASP115 4.9 53.0 1.0 C C:LEU114 4.9 47.7 1.0 CD1 C:ILE140 5.0 32.1 1.0

Chlorine binding site 4 out of 4 in the UBA1 in Complex with Ub-MLN7243 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-MLN7243 Covalent Adduct within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1103 b:64.3 occ:1.00 ND2 C:ASN514 3.8 51.0 1.0 CD1 C:TYR465 4.2 47.3 1.0 CG2 C:VAL467 4.2 40.0 1.0 CE1 C:TYR465 4.3 48.4 1.0 CG C:TYR465 4.3 46.7 1.0 CZ C:TYR465 4.4 50.7 1.0 CB C:ASN514 4.4 46.0 1.0 CD2 C:TYR465 4.4 48.7 1.0 CE2 C:TYR465 4.5 51.4 1.0 CG C:ASN514 4.6 48.9 1.0 CB C:TYR465 5.0 44.4 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