Structure of PDB 1tqh Chain A Binding Site BS01

Receptor Information
>1tqh Chain A (length=242) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHG
VPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGY
TVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEK
FKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIY
NEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW
Ligand information
Ligand ID4PA
InChIInChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKeyYKYONYBAUNKHLG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCOC(=O)C
CACTVS 3.341CCCOC(C)=O
ACDLabs 10.04O=C(OCCC)C
FormulaC5 H10 O2
NamePROPYL ACETATE
ChEMBLCHEMBL44857
DrugBankDB01670
ZINCZINC000001697403
PDB chain1tqh Chain A Residue 701 [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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PDB1tqh Covalent reaction intermediate revealed in crystal structure of the Geobacillus stearothermophilus carboxylesterase Est30.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		G24 F25 S94 L95 H223
Binding residue
(residue number reindexed from 1)		G19 F20 S89 L90 H218
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0016298 lipase activity
GO:0052689 carboxylic ester hydrolase activity
GO:0106435 carboxylesterase activity
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:1tqh, PDBe:1tqh, PDBj:1tqh
PDBsum1tqh
PubMed15327954
UniProtQ06174|EST_GEOSE Carboxylesterase (Gene Name=est)

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