Chlorine in PDB 6d4o: Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate

All present enzymatic activity of Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate:
3.2.1.31;

The structure of Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate, PDB code: 6d4o was solved by S.J.Pellock, W.G.Walton, M.R.Redinbo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.45 / 2.90
Space group	P 64 2 2
Cell size a, b, c (Å), α, β, γ (°)	179.954, 179.954, 134.941, 90.00, 90.00, 120.00
R / Rfree (%)	19.9 / 24.4

The structure of Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate (pdb code 6d4o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate, PDB code: 6d4o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:67.6 occ:1.00 CL1 A:FUV701 0.0 67.6 1.0 C27 A:FUV701 1.8 72.0 1.0 C26 A:FUV701 2.8 62.6 1.0 C29 A:FUV701 2.8 82.7 1.0 NH2 A:ARG574 3.5 36.0 1.0 CZ A:ARG574 4.0 34.9 1.0 C30 A:FUV701 4.1 82.5 1.0 C25 A:FUV701 4.1 71.8 1.0 OD2 A:ASP172 4.2 39.7 1.0 OH A:TYR485 4.3 34.2 1.0 NE A:ARG574 4.4 32.9 1.0 CD1 A:LEU573 4.5 46.1 1.0 CG A:ASP172 4.5 36.2 1.0 C24 A:FUV701 4.6 75.3 1.0 NH1 A:ARG574 4.7 33.2 1.0 SD A:MET149 4.8 66.6 1.0 C15 A:FUV701 4.9 43.7 1.0 CB A:MET149 4.9 68.5 1.0 CB A:LEU573 4.9 38.8 1.0 CB A:ASP172 4.9 36.1 1.0 CE A:MET149 5.0 59.4 1.0

Chlorine binding site 2 out of 2 in the Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Eubacterium Eligens Beta-Glucuronidase Bound to An Amoxapine- Glucuronide Conjugate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:55.8 occ:1.00 NE A:ARG340 2.7 36.0 1.0 O A:THR515 2.8 30.9 1.0 OE1 A:GLN559 2.9 32.9 1.0 NH2 A:ARG340 3.2 34.4 1.0 CB A:ARG340 3.3 32.1 1.0 CZ A:ARG340 3.4 36.2 1.0 CA A:GLY307 3.4 30.8 1.0 CB A:THR515 3.5 33.9 1.0 N A:GLY307 3.5 34.9 1.0 CG2 A:THR515 3.7 29.5 1.0 C A:THR515 3.7 35.1 1.0 CD A:ARG340 3.7 36.0 1.0 CA A:THR515 3.7 34.9 1.0 CG A:ARG340 3.9 33.4 1.0 O A:TYR306 4.0 32.9 1.0 C A:TYR306 4.0 35.0 1.0 CD A:GLN559 4.0 39.8 1.0 CB A:GLN559 4.1 30.9 1.0 N A:ARG340 4.3 39.4 1.0 CA A:ARG340 4.3 38.1 1.0 NH1 A:ARG340 4.6 33.4 1.0 CG A:GLN559 4.7 29.6 1.0 OG1 A:THR515 4.8 37.3 1.0 C A:GLY307 4.9 33.3 1.0 N A:GLU516 5.0 33.6 1.0 OG A:SER342 5.0 32.1 1.0

S.J.Pellock, B.C.Creekmore, W.G.Walton, N.Mehta, K.A.Biernat, A.P.Cesmat, Y.Ariyarathna, Z.D.Dunn, B.Li, J.Jin, L.I.James, M.R.Redinbo. Gut Microbial Beta-Glucuronidase Inhibition Via Catalytic Cycle Interception. Acs Cent Sci V. 4 868 2018.
ISSN: ESSN 2374-7943
PubMed: 30062115
DOI: 10.1021/ACSCENTSCI.8B00239