Chlorine in PDB 6fnr: Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine

All present enzymatic activity of Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine:
2.1.1.44;

The structure of Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine, PDB code: 6fnr was solved by A.Vit, W.Blankenfeldt, F.P.Seebeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.81 / 1.83
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.153, 79.211, 136.316, 90.00, 90.00, 90.00
R / Rfree (%)	15.7 / 18.3

The structure of Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine (pdb code 6fnr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine, PDB code: 6fnr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:67.3 occ:1.00 CL1 A:DYT403 0.0 67.3 1.0 CAK A:DYT403 1.7 25.7 1.0 HAK A:DYT403 2.3 30.8 1.0 CAF A:DYT403 2.6 25.7 1.0 CAI A:DYT403 2.6 22.6 1.0 HAG A:DYT403 2.7 30.9 1.0 HAF A:DYT403 2.8 30.9 1.0 OAB A:DYT403 3.0 21.1 1.0 HD21 A:ASN166 3.2 42.2 1.0 HA A:THR163 3.3 22.7 1.0 OAA A:DYT403 3.7 21.5 1.0 ND2 A:ASN166 3.8 35.2 1.0 CAJ A:DYT403 4.0 22.1 1.0 OG1 A:THR163 4.1 22.7 1.0 HH A:TYR56 4.2 22.6 1.0 CA A:THR163 4.2 18.9 1.0 O A:HOH522 4.3 27.8 1.0 HG23 A:THR163 4.3 25.2 1.0 OD1 A:ASN166 4.3 32.2 1.0 O A:HOH551 4.3 30.8 1.0 HE1 A:PHE47 4.3 28.8 1.0 O A:HOH510 4.3 21.1 1.0 HH A:TYR39 4.3 26.0 1.0 HD22 A:ASN166 4.3 42.2 1.0 O A:GLY161 4.4 19.6 1.0 CG A:ASN166 4.4 31.7 1.0 OH A:TYR39 4.5 21.7 1.0 OH A:TYR56 4.6 18.8 1.0 N A:THR163 4.6 18.0 1.0 HZ A:PHE47 4.6 28.2 1.0 HG1 A:THR163 4.6 27.3 1.0 CB A:THR163 4.6 20.8 1.0 O A:SER162 4.7 17.0 1.0 HAE A:DYT403 4.7 24.3 1.0 OE2 A:GLU282 4.7 32.0 1.0 CE1 A:PHE47 4.8 24.0 1.0 CAE A:DYT403 4.8 20.3 1.0 C A:SER162 4.8 17.8 1.0 CZ A:PHE47 4.9 23.5 1.0 H A:THR163 5.0 21.6 1.0 CG2 A:THR163 5.0 21.0 1.0

Chlorine binding site 2 out of 2 in the Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ergothioneine-Biosynthetic Methyltransferase Egtd in Complex with Chlorohistidine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:52.9 occ:1.00 CL1 B:DYT402 0.0 52.9 1.0 CAK B:DYT402 1.7 28.7 1.0 HAK B:DYT402 2.3 34.4 1.0 CAF B:DYT402 2.6 27.6 1.0 CAI B:DYT402 2.7 26.0 1.0 HAG B:DYT402 2.7 33.2 1.0 HAF B:DYT402 2.8 33.2 1.0 OAA B:DYT402 3.0 25.5 1.0 HA B:THR163 3.4 28.9 1.0 OD1 B:ASN166 3.7 38.3 1.0 OAB B:DYT402 3.7 24.0 1.0 HD21 B:ASN166 3.7 39.6 1.0 O B:HOH670 4.0 47.2 1.0 CAJ B:DYT402 4.0 24.7 1.0 OG1 B:THR163 4.2 29.6 1.0 O B:HOH507 4.2 25.5 1.0 HG23 B:THR163 4.2 31.1 1.0 HH B:TYR56 4.2 23.3 1.0 CA B:THR163 4.3 24.1 1.0 HH B:TYR39 4.3 24.4 1.0 ND2 B:ASN166 4.3 33.0 1.0 HE1 B:PHE47 4.3 29.3 1.0 CG B:ASN166 4.3 34.6 1.0 O B:HOH532 4.3 29.6 1.0 O B:HOH589 4.4 34.3 1.0 O B:GLY161 4.5 30.4 1.0 OH B:TYR39 4.5 20.3 1.0 HZ B:PHE47 4.6 26.5 1.0 OH B:TYR56 4.6 19.4 1.0 N B:THR163 4.6 23.5 1.0 CB B:THR163 4.7 26.5 1.0 HG1 B:THR163 4.7 35.6 1.0 O B:SER162 4.7 23.1 1.0 HAE B:DYT402 4.8 28.2 1.0 CE1 B:PHE47 4.8 24.4 1.0 OE2 B:GLU282 4.8 31.5 1.0 CAE B:DYT402 4.8 23.5 1.0 C B:SER162 4.9 23.6 1.0 CZ B:PHE47 4.9 22.1 1.0 CG2 B:THR163 5.0 25.9 1.0 H B:THR163 5.0 28.2 1.0

L.Misson, R.Burn, A.Vit, J.Hildesheim, M.A.Beliaeva, W.Blankenfeldt, F.P.Seebeck. Inhibition and Regulation of the Ergothioneine Biosynthetic Methyltransferase Egtd. Acs Chem. Biol. V. 13 1333 2018.
ISSN: ESSN 1554-8937
PubMed: 29658702
DOI: 10.1021/ACSCHEMBIO.8B00127