Structure of PDB 6qga Chain B Binding Site BS03

Receptor Information
>6qga Chain B (length=558) Species: 1547922 (Piscinibacter sakaiensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPLASRAACEALKDDMVWPNAATVVEVAAWRDAAPATASAAALPEHCEVS
GAIAKRTGIDGYPYEIKFRLRMPAEWNGRFFMEGGSGTNGSLSAATGSIG
GGQIASALSRNFATIATDGGHDNAVNDNPDALGTVAFGLDPQARLDMGYN
SYDQVTQAGKAAVARFYGRAADKSYFIGCSEGGREGMMLSQRFPSHYDGI
VAGAPGYQLPKAGISGAWTTQSLAPAAVGLDAQGVPLINKSFSDADLHLL
SQAILGTCDALDGLADGIVDNYRACQAAFDPATAANPANGQALQCVGAKT
ADCLSPVQVTAIKRAMAGPVNSAGTPLYNRWAWDAGMSGLSGTTYNQGWR
SWWLGSFNSSANNAQRVSGFSARSWLVDFATPPEPMPMTQVAARMMKFDF
DIDPLKIWATSGQFTQSSMDWHGATSTDLAAFRDRGGKMILYHGMSDAAF
SALDTADYYERLGAAMPGAAGFARLFLVPGMNHCSGGPGTDRFDMLTPLV
AWVERGEAPDQISAWSGTPGYFGVAARTRPLCPYPQIARYKGSGDINTEA
NFACAAPP
Ligand information
Ligand IDJ1K
InChIInChI=1S/C10H11NO4/c12-6-5-11-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,12H,5-6H2,(H,11,13)(H,14,15)
InChIKeyHGTVOBHNUAVYMK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCNC(=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)NCCO)C(=O)O
FormulaC10 H11 N O4
Name4-(2-hydroxyethylcarbamoyl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6qga Chain C Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6qga Structure of the plastic-degrading Ideonella sakaiensis MHETase bound to a substrate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A206 A209
Binding residue
(residue number reindexed from 1)		A161 A164
Annotation score2
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:6qga, PDBe:6qga, PDBj:6qga
PDBsum6qga
PubMed30979881
UniProtA0A0K8P8E7|MHETH_PISS1 Mono(2-hydroxyethyl) terephthalate hydrolase (Gene Name=ISF6_0224)

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