Chlorine in PDB 3zjg: A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak.

All present enzymatic activity of A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak.:
3.4.19.12;

The structure of A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak., PDB code: 3zjg was solved by Y.Kulathu, F.J.Garcia, T.E.T.Mevissen, M.Busch, N.Arnaudo, K.S.Carroll, D.Barford, D.Komander, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.000 / 1.92
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	43.800, 69.170, 85.000, 98.57, 100.51, 97.10
R / Rfree (%)	18.43 / 22.03

The binding sites of Chlorine atom in the A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak. (pdb code 3zjg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak., PDB code: 3zjg:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1358 b:23.7 occ:1.00 NE1 B:TRP317 3.1 29.4 1.0 N B:GLY281 3.3 26.6 1.0 N B:ARG280 3.9 28.7 1.0 CA B:GLY281 3.9 29.2 1.0 CE2 B:TRP317 3.9 24.3 1.0 CD1 B:TRP317 4.1 32.2 1.0 CB B:ARG278 4.1 28.1 1.0 CZ2 B:TRP317 4.2 24.6 1.0 C B:ARG280 4.2 27.9 1.0 CA B:ARG280 4.2 29.8 1.0 C B:ASP279 4.5 30.3 1.0 N B:ASP279 4.6 25.5 1.0 C B:ARG278 4.8 24.3 1.0 CD B:ARG278 4.8 24.7 1.0 CA B:ASP279 4.9 29.7 1.0

Chlorine binding site 2 out of 3 in the A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1359 b:27.5 occ:1.00 O B:HOH2051 2.9 22.8 1.0 NH2 B:ARG278 3.1 30.2 1.0 N B:ARG87 3.2 26.6 1.0 O B:HOH2045 3.6 37.5 1.0 NH1 B:ARG87 3.6 64.3 1.0 CA B:CYS86 3.7 19.6 1.0 CG B:ARG87 3.9 48.5 1.0 C B:CYS86 3.9 24.9 1.0 CB B:ARG87 4.1 33.6 1.0 SG B:CYS86 4.1 20.6 1.0 O B:TRP85 4.1 19.1 1.0 CZ3 B:TRP85 4.1 22.0 1.0 CA B:ARG87 4.2 31.4 1.0 CB B:VAL314 4.3 19.4 1.0 CZ B:ARG278 4.3 33.7 1.0 CE3 B:TRP85 4.4 22.6 1.0 CB B:CYS86 4.4 15.7 1.0 NE B:ARG278 4.5 28.3 1.0 N B:GLN315 4.6 23.9 1.0 CD B:ARG87 4.6 57.6 1.0 CZ B:ARG87 4.7 70.0 1.0 N B:CYS86 4.8 18.2 1.0 N B:GLU88 4.8 21.3 1.0 CG1 B:VAL314 4.8 20.6 1.0 CG B:GLU88 4.9 19.3 1.0 C B:TRP85 4.9 21.7 1.0

Chlorine binding site 3 out of 3 in the A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of A20 Otu Domain with Irreversibly Oxidised CYS103 From 60 Min H2O2 Soak. within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1360 b:28.4 occ:1.00 NE2 B:HIS323 3.0 36.4 1.0 N B:TRP317 3.2 31.8 1.0 N B:ASP318 3.3 37.7 1.0 CE1 B:HIS323 3.8 40.1 1.0 CA B:GLY316 3.8 29.3 1.0 C B:GLY316 3.9 33.2 1.0 CB B:ASP318 3.9 38.8 1.0 CE3 B:TRP317 4.0 26.4 1.0 CA B:TRP317 4.0 36.3 1.0 CB B:THR321 4.1 46.5 1.0 CD2 B:HIS323 4.1 37.5 1.0 CB B:TRP317 4.1 29.1 1.0 C B:TRP317 4.2 31.6 1.0 CA B:ASP318 4.2 39.0 1.0 CG2 B:THR321 4.2 47.7 1.0 O B:ASP318 4.5 35.9 1.0 OG1 B:THR321 4.6 59.6 1.0 CD2 B:TRP317 4.8 28.5 1.0 C B:ASP318 4.8 37.9 1.0 CZ3 B:TRP317 4.9 26.3 1.0 CG B:TRP317 4.9 27.1 1.0 O B:HOH2100 4.9 36.6 1.0

Y.Kulathu, F.J.Garcia, T.E.T.Mevissen, M.Busch, N.Arnaudo, K.S.Carroll, D.Barford, D.Komander. Regulation of A20 and Other Otu Deubiquitinases By Reversible Oxidation Nat.Commun. V. 4 1569 2013.
ISSN: ISSN 2041-1723
PubMed: 23463012
DOI: 10.1038/NCOMMS2567