Chlorine in PDB 5nry: Cys-Gly Dipeptidase Glij in Complex with FE3+

All present enzymatic activity of Cys-Gly Dipeptidase Glij in Complex with FE3+:
3.4.13.19;

The structure of Cys-Gly Dipeptidase Glij in Complex with FE3+, PDB code: 5nry was solved by M.Groll, E.M.Huber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	98.990, 98.990, 106.300, 90.00, 90.00, 120.00
R / Rfree (%)	16.5 / 19

The structure of Cys-Gly Dipeptidase Glij in Complex with FE3+ also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Cys-Gly Dipeptidase Glij in Complex with FE3+ (pdb code 5nry). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Cys-Gly Dipeptidase Glij in Complex with FE3+, PDB code: 5nry:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Cys-Gly Dipeptidase Glij in Complex with FE3+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Cys-Gly Dipeptidase Glij in Complex with FE3+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:82.3 occ:1.00 NH2 A:ARG123 3.0 64.6 1.0 CZ A:ARG123 4.0 63.6 1.0 O A:HOH847 4.0 52.6 1.0 CE2 A:TRP119 4.0 35.5 1.0 NH1 A:ARG123 4.2 63.2 1.0 CD2 A:TRP119 4.2 34.9 1.0 NE1 A:TRP119 4.3 35.7 1.0 CZ2 A:TRP119 4.3 36.2 1.0 CG A:TRP119 4.5 34.3 1.0 CD1 A:TRP119 4.5 35.2 1.0 CE3 A:TRP119 4.6 35.5 1.0 CH2 A:TRP119 4.7 36.5 1.0 O A:HOH522 4.8 58.6 1.0 CZ3 A:TRP119 4.9 36.0 1.0

Chlorine binding site 2 out of 3 in the Cys-Gly Dipeptidase Glij in Complex with FE3+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Cys-Gly Dipeptidase Glij in Complex with FE3+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:59.2 occ:1.00 NH2 A:ARG104 3.9 61.9 1.0 NH1 A:ARG104 4.0 68.5 1.0 O A:HOH642 4.2 34.5 1.0 OE1 A:GLU103 4.2 52.4 1.0 O A:HOH589 4.4 63.3 1.0 CZ A:ARG104 4.5 65.2 1.0 CG A:ARG100 4.6 29.5 1.0 CD A:GLU103 4.9 47.6 1.0 CD A:ARG100 5.0 31.6 1.0

Chlorine binding site 3 out of 3 in the Cys-Gly Dipeptidase Glij in Complex with FE3+


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Cys-Gly Dipeptidase Glij in Complex with FE3+ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:57.6 occ:1.00 NH2 A:ARG31 3.7 44.9 1.0 OE1 A:GLN93 4.3 32.7 1.0 O A:HOH700 4.4 47.1 1.0 NE2 A:GLN93 4.4 32.9 1.0 OE1 A:GLN90 4.4 46.3 1.0 CG A:GLN90 4.8 38.1 1.0 CD A:GLN93 4.8 32.7 1.0 CZ A:ARG31 5.0 43.4 1.0

A.Marion, M.Groll, D.H.Scharf, K.Scherlach, M.Glaser, H.Sievers, M.Schuster, C.Hertweck, A.A.Brakhage, I.Antes, E.M.Huber. Gliotoxin Biosynthesis: Structure, Mechanism, and Metal Promiscuity of Carboxypeptidase Glij. Acs Chem. Biol. V. 12 1874 2017.
ISSN: ESSN 1554-8937
PubMed: 28525266
DOI: 10.1021/ACSCHEMBIO.6B00847