Structure of PDB 7w1l Chain A Binding Site BS01

Receptor Information
>7w1l Chain A (length=497) Species: 2021 (Thermobifida fusca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEIVIRTGSGDVRGSKENGIAVFRGIPYAEPPVGAHRFTAPRPPRPWDGV
RDATEFSATAPRPPYPEAIGALLIERFIPGDDYLTLNVWTPDPNAVGLPV
MVWIHGGAFTNGSGSEPVYDGAAFARDGVVFVSFNYRLGIIGFADLPDAP
SNRGLLDQIAALEWVRDNIARFGGDPGNVTVFGESAGAMSVCTLMATPRA
RGLFRRAILQSGAGNMAVAAEDATTIAAVIAHRLGVEPTAAALAHVPVAQ
LLDVQQQVAQEIQGAPDPAVWGERIAGGSVLLPFAPVIDGELLSQRPAEA
IAGGAGHDVDLLFGTTTDLYRLFLAPTGLLPFITSDYVTAHLAKSGLDAD
AAKAYTAEGRGEEPGDILASIITDQVFRIPALRIAESRVDAPARTFGYEF
AWRTPQLDGILGACHAVELPFVFRTLDRAASLVGTNPPEELAETVHNAWV
RFATSGDPGWPAWNPETRSVMRFDHPVSEMVTDPYPATRALWDGVPL
Ligand information
Ligand IDC8X
InChIInChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2
InChIKeyQPKOBORKPHRBPS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCOC(=O)c1ccc(cc1)C(=O)OCCO
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)OCCO)C(=O)OCCO
FormulaC12 H14 O6
Namebis(2-hydroxyethyl) benzene-1,4-dicarboxylate;
bis(2-hydroxyethyl) terephthalate
ChEMBL
DrugBank
ZINCZINC000002040111
PDB chain7w1l Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7w1l Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Resolution2.44 Å
Binding residue
(original residue number in PDB)		G106 G107 A108 S185 A186 M189 Q263 L281 L282 F323 F377 H415
Binding residue
(residue number reindexed from 1)		G106 G107 A108 S185 A186 M189 Q263 L281 L282 F323 F377 H415
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0017171 serine hydrolase activity
GO:0052689 carboxylic ester hydrolase activity
GO:0106435 carboxylesterase activity
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Cellular Component
External links
PDB RCSB:7w1l, PDBe:7w1l, PDBj:7w1l
PDBsum7w1l
PubMed
UniProtP86325|EST1_THEFU Carboxylesterase

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