Structure of PDB 7w1j Chain A Binding Site BS01

Receptor Information
>7w1j Chain A (length=494) Species: 2021 (Thermobifida fusca) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIVIRTGSGDVRGSKENGIAVFRGIPYAEPPVGAHRFTAPRPPRPWDGVR
DATEFSATAPRPPYPEAIGALLIERFIPGDDYLTLNVWTPDPNAVGLPVM
VWIHGGAFTNGSGSEPVYDGAAFARDGVVFVSFNYRLGIIGFADLPDAPS
NRGLLDQIAALEWVRDNIARFGGDPGNVTVFGESAGAMSVCTLMATPRAR
GLFRRAILQSGAGNMAVAAEDATTIAAVIAHRLGVEPTAAALAHVPVAQL
LDVQQQVAQEIQGAPDPAVWGERIAGGSVLLPFAPVIDGELLSQRPAEAI
AGGAGHDVDLLFGTTTDEYRLFLAPTGLLPFITSDYVTAHLAKSGLDADA
AKAYTAEGRGEEPGDILASIITDQVFRIPALRIAESRVDAPARTFGYEFA
WRTPQLDGILGACHAVELPFVFRTLDRAASLVGTNPPEELAETVHNAWVR
FATSGDPGWPAWNPETRSVMRFDHPVSEMVTDPYPATRALWDGV
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 chain7w1j Chain A Residue 501 [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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PDB7w1j Structural Insights into (Tere)phthalate-Ester Hydrolysis by a Carboxylesterase and Its Role in Promoting PET Depolymerization
Resolution1.92 Å
Binding residue
(original residue number in PDB)		G107 A108 S185 A186 F323 H415
Binding residue
(residue number reindexed from 1)		G106 A107 S184 A185 F322 H414
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:7w1j, PDBe:7w1j, PDBj:7w1j
PDBsum7w1j
PubMed
UniProtP86325|EST1_THEFU Carboxylesterase

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