Structure of PDB 6qgb Chain E Binding Site BS01

Receptor Information
>6qgb Chain E (length=557) Species: 1547922 (Piscinibacter sakaiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPLASRAACEALKDMVWPNAATVVEVAAWRDAAPATASAAALPEHCEVSG
AIAKRTGIDGYPYEIKFRLRMPAEWNGRFFMEGGSGTNGSLSAATGSIGG
GQIASALSRNFATIATDGGHDNAVNDNPDALGTVAFGLDPQARLDMGYNS
YDQVTQAGKAAVARFYGRAADKSYFIGCSEGGREGMMLSQRFPSHYDGIV
AGAPGYQLPKAGISGAWTTQSLAPAAVGLDAQGVPLINKSFSDADLHLLS
QAILGTCDALDGLADGIVDNYRACQAAFDPATAANPANGQALQCVGAKTA
DCLSPVQVTAIKRAMAGPVNSAGTPLYNRWAWDAGMSGLSGTTYNQGWRS
WWLGSFNSSANNAQRVSGFSARSWLVDFATPPEPMPMTQVAARMMKFDFD
IDPLKIWATSGQFTQSSMDWHGATSTDLAAFRDRGGKMILYHGMSDAAFS
ALDTADYYERLGAAMPGAAGFARLFLVPGMNHCSGGPGTDRFDMLTPLVA
WVERGEAPDQISAWSGTPGYFGVAARTRPLCPYPQIARYKGSGDINTEAN
FACAAPP
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6qgb Chain E Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6qgb Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D304 D307 L309 D311 I313
Binding residue
(residue number reindexed from 1)		D258 D261 L263 D265 I267
Annotation score1
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:6qgb, PDBe:6qgb, PDBj:6qgb
PDBsum6qgb
PubMed30979881
UniProtA0A0K8P8E7|MHETH_PISS1 Mono(2-hydroxyethyl) terephthalate hydrolase (Gene Name=ISF6_0224)

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