Structure of PDB 8ekg Chain A Binding Site BS02

Receptor Information
>8ekg Chain A (length=558) Species: 1547922 (Piscinibacter sakaiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASRAACEALKDGNGDMVWPNAATVVEVAAWRDAAPATASAAALPEHCEVS
GAIAKRTGIDGYPYEIKFRLRMPAEWNGRFFMEGGSGTNGSLSAATGSIG
GGQIASALSRNFAVIATDGGHDNAVNDNPDALGTVAFGLDPQARLDYGYN
SYDQVTQAGKAAVARFYGRAADKSYFIGCSEGGREGMMLSQRFPSHYDGI
VAGAPGFQLPKAGISGAWTTQSLAPAAVGLDAQGVPLINKSFSDADLHLL
SQAILGTCDALDGLADGIVDNYRACQAAFDPATAANPANGQALQCVGAKT
ADCLSPVQVTAIKRAMAGPVNSAGTPLYNRWAWDAGMSGLSGTTYNQGWR
SWWLGSFNSSANNAQRVSGFSARSWLVDFATPPEPMPMTQVAARMMKFDF
DIDPLKIWATSGQFTQSSMDWHGATSTDLAAFRDRGGKMILYHGMSDAAF
SALDTADWYERLGAAMPGAAGFARLFLVPGMNHCSGGPGTDRFDMLTPLV
AWVERGEAPDQISAWSGTPGYFGVAARTRPLCPYPQIARYKGSGDINTEA
NFACAAPP
Ligand information
Ligand IDEDO
InChIInChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChIKeyLYCAIKOWRPUZTN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		OCCO
OpenEye OEToolkits 1.5.0C(CO)O
FormulaC2 H6 O2
Name1,2-ETHANEDIOL;
ETHYLENE GLYCOL
ChEMBLCHEMBL457299
DrugBank
ZINCZINC000005224354
PDB chain8ekg Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ekg MHETase protein engineering using a novel colorimetric assay
Resolution2.65 Å
Binding residue
(original residue number in PDB)		P250 G251 F252 Q253 Y373 F495 D499
Binding residue
(residue number reindexed from 1)		P205 G206 F207 Q208 Y328 F450 D454
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.1.102: mono(ethylene terephthalate) hydrolase.
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0052689 carboxylic ester hydrolase activity
Biological Process
GO:0042178 xenobiotic catabolic process
Cellular Component
GO:0009279 cell outer membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ekg, PDBe:8ekg, PDBj:8ekg
PDBsum8ekg
PubMed38885634
UniProtA0A0K8P8E7|MHETH_PISS1 Mono(2-hydroxyethyl) terephthalate hydrolase (Gene Name=ISF6_0224)

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