Chlorine in PDB 8ve9: Ispetase - Acccetn Mutant - Combipetase

All present enzymatic activity of Ispetase - Acccetn Mutant - Combipetase:
3.1.1.101;

The structure of Ispetase - Acccetn Mutant - Combipetase, PDB code: 8ve9 was solved by Y.Joho, S.Royan, S.Newton, A.T.Caputo, A.Ardevol Grau, C.Jackson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.59 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.475, 68.259, 78.592, 90, 90, 90
R / Rfree (%)	14.5 / 17.2

The binding sites of Chlorine atom in the Ispetase - Acccetn Mutant - Combipetase (pdb code 8ve9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Ispetase - Acccetn Mutant - Combipetase, PDB code: 8ve9:

Chlorine binding site 1 out of 1 in the Ispetase - Acccetn Mutant - Combipetase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ispetase - Acccetn Mutant - Combipetase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:26.2 occ:1.00 H A:TYR87 2.3 19.5 1.0 HG A:SER160 2.4 26.4 0.0 H A:MET161 2.5 20.2 1.0 OG A:SER160 2.7 26.5 1.0 HG3 A:MET161 2.8 24.2 1.0 HB2 A:TYR87 2.8 21.3 1.0 HB3 A:SER160 2.9 23.3 1.0 O A:HOH445 2.9 32.7 1.0 HB3 A:TYR87 3.1 21.3 1.0 N A:TYR87 3.1 19.5 1.0 HB2 A:MET161 3.3 21.3 1.0 CB A:SER160 3.3 23.2 1.0 N A:MET161 3.4 20.2 1.0 CB A:TYR87 3.4 21.5 1.0 HA3 A:GLY86 3.5 18.9 1.0 CG A:MET161 3.6 25.3 1.0 HE2 A:HIS237 3.8 22.1 0.0 HA2 A:GLY86 3.8 18.9 1.0 CB A:MET161 3.8 20.2 1.0 CA A:TYR87 3.9 20.2 1.0 HE3 A:MET161 3.9 30.1 1.0 CA A:GLY86 4.0 18.9 1.0 HB2 A:SER160 4.0 23.3 1.0 C A:GLY86 4.1 18.9 1.0 HB3 A:TRP185 4.1 30.2 1.0 CA A:MET161 4.1 20.0 1.0 C A:SER160 4.2 20.4 1.0 CA A:SER160 4.3 20.8 1.0 HG2 A:MET161 4.4 24.2 1.0 SD A:MET161 4.4 26.3 1.0 HB2 A:TRP185 4.4 30.3 1.0 O A:HOH410 4.4 43.6 1.0 HG21 A:ILE208 4.5 23.1 1.0 O A:TYR87 4.6 19.7 1.0 NE2 A:HIS237 4.6 22.2 1.0 CB A:TRP185 4.6 29.5 1.0 CG A:TRP185 4.6 38.1 1.0 HA A:MET161 4.6 19.9 1.0 HA A:TYR87 4.6 20.1 1.0 CE A:MET161 4.6 31.5 1.0 CG A:TYR87 4.7 21.8 1.0 HB3 A:MET161 4.7 21.2 1.0 CD1 A:TRP185 4.7 42.0 1.0 HA A:SER160 4.8 20.6 1.0 HD1 A:TRP185 4.8 40.3 1.0 C A:TYR87 4.8 19.6 1.0 HG23 A:ILE208 4.8 23.0 1.0 H A:GLY162 4.9 18.5 1.0

Y.Joho, S.Royan, A.T.Caputo, S.Newton, T.S.Peat, J.Newman, C.Jackson, A.Ardevol. Enhancing Pet Degrading Enzymes: A Combinatory Approach. Chembiochem V. 25 00084 2024.
ISSN: ESSN 1439-7633
PubMed: 38584134
DOI: 10.1002/CBIC.202400084