Structure of PDB 8ekg Chain B Binding Site BS04

Receptor Information
>8ekg Chain B (length=557) Species: 1547922 (Piscinibacter sakaiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAACEALKDGNGDMVWPNAATVVEVAAWRDAAPATASAAALPEHCEVSG
AIAKRTGIDGYPYEIKFRLRMPAEWNGRFFMEGGSGTNGSLSAATGSIGG
GQIASALSRNFAVIATDGGHDNAVNDNPDALGTVAFGLDPQARLDYGYNS
YDQVTQAGKAAVARFYGRAADKSYFIGCSEGGREGMMLSQRFPSHYDGIV
AGAPGFQLPKAGISGAWTTQSLAPAAVGLDAQGVPLINKSFSDADLHLLS
QAILGTCDALDGLADGIVDNYRACQAAFDPATAANPANGQALQCVGAKTA
DCLSPVQVTAIKRAMAGPVNSAGTPLYNRWAWDAGMSGLSGTTYNQGWRS
WWLGSFNSSANNAQRVSGFSARSWLVDFATPPEPMPMTQVAARMMKFDFD
IDPLKIWATSGQFTQSSMDWHGATSTDLAAFRDRGGKMILYHGMSDAAFS
ALDTADWYERLGAAMPGAAGFARLFLVPGMNHCSGGPGTDRFDMLTPLVA
WVERGEAPDQISAWSGTPGYFGVAARTRPLCPYPQIARYKGSGDINTEAN
FACAAPP
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 B Residue 708 [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)		R318 Q321
Binding residue
(residue number reindexed from 1)		R272 Q275
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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