Structure of PDB 6qga Chain C Binding Site BS02

Receptor Information
>6qga Chain C (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 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 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S131 G132 S225 E226 L254 W397 R411 F415 S416 H528
Binding residue
(residue number reindexed from 1)		S85 G86 S179 E180 L208 W351 R365 F369 S370 H482
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

View graph for
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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