Structure of PDB 7w1i Chain A Binding Site BS02

Receptor Information
>7w1i 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 IDC9C
InChIInChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)
InChIKeyBCBHDSLDGBIFIX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)O)C(=O)OCCO
CACTVS 3.385OCCOC(=O)c1ccc(cc1)C(O)=O
FormulaC10 H10 O5
Name4-(2-hydroxyethyloxycarbonyl)benzoic acid;
monohydroxyethyl terephthalate
ChEMBL
DrugBank
ZINCZINC000004979133
PDB chain7w1i Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7w1i Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Resolution1.67 Å
Binding residue
(original residue number in PDB)		L72 I74 V118 A416 R428 A429 A430 S431 L432
Binding residue
(residue number reindexed from 1)		L72 I74 V118 A416 R428 A429 A430 S431 L432
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

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:7w1i, PDBe:7w1i, PDBj:7w1i
PDBsum7w1i
PubMed
UniProtP86325|EST1_THEFU Carboxylesterase

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