Structure of PDB 8jmo Chain B Binding Site BS01

Receptor Information
>8jmo Chain B (length=259) Species: 2725 (unidentified prokaryotic organism) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSNPYQRGPNPTRSALTADGPFSVATYTVSRLSVSGFGGGVIYYPTGTSL
TFGGIAMSPGYTADASSLAWLGRRLASHGFVVLVINTNSRFDGPDSRASQ
LSAALNYLRTSSPSAVRARLDANRLAVAGHAMGGGGTLRIAEQNPSLKAA
VPLTPWHTDKTFNTSVPVLIVGAEADTVAPVSQHAIPFYQNLPSTTPKVY
VELCNASHIAPNSNNAAISVYTISWMKLWVDNDTRYRQFLCNVNDPALCD
FRTNNRHCQ
Ligand information
Ligand IDE7J
InChIInChI=1S/C12H14O5/c13-7-1-2-8-17-12(16)10-5-3-9(4-6-10)11(14)15/h3-6,13H,1-2,7-8H2,(H,14,15)
InChIKeyQOBMQTZOKFYGNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCCCOC(=O)c1ccc(cc1)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)O)C(=O)OCCCCO
FormulaC12 H14 O5
Name4-(4-oxidanylbutoxycarbonyl)benzoic acid
ChEMBL
DrugBank
ZINCZINC000082104103
PDB chain8jmo Chain B Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8jmo Remodeling the polymer-binding cavity to improve the efficacy of PBAT-degrading enzyme.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G94 Y95 A165 M166 W190 V212 H242
Binding residue
(residue number reindexed from 1)		G60 Y61 A131 M132 W156 V178 H208
Annotation score3
Enzymatic activity
Enzyme Commision number 3.1.1.101: poly(ethylene terephthalate) hydrolase.
3.1.1.74: cutinase.
Gene Ontology
Molecular Function
GO:0008126 acetylesterase activity
GO:0016787 hydrolase activity
GO:0050525 cutinase activity
GO:0052689 carboxylic ester hydrolase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8jmo, PDBe:8jmo, PDBj:8jmo
PDBsum8jmo
PubMed37979420
UniProtG9BY57|PETH_UNKP Leaf-branch compost cutinase

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