Structure of PDB 5thm Chain A Binding Site BS01

Receptor Information
>5thm Chain A (length=520) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDPLLVQLPQGVLRGRDNGSYYSYESIPYAEPPTGDLRFEAPEPYKQKWS
DIFDATKTPVACLQWDQFTPGANKLVGEEDCLTVSVYKPKNSKRNSFPVV
AHIHGGAFMFGAAWQNGHENVMREGKFILVKISYRLGPLGFLSTGDRDLP
GNYGLKDQRLALKWIKQNIASFGGEPQNVLLVGHSAGGASVHLQMLREDF
GQLAKAAFSFSGNALDPWVIQKGARERAFELGRSVGCESAEDSASLKKCL
KSKPASELVTAVRKFLIFSYVPFAPFSPVLEPSDAPGAFITQDPRDVIKS
GKFGQVPWAVSYVTEDGGYNAALLLKERKSGVVIDDLNERWLELAPYLLF
YRDTKTKKDMDDYSRKIKQEYIGNQRFDIGSYSELQRLFTDILFKNGTQE
SLDLHRKYGKSPVYAYVYDNPAEKGIAQVLANRTDYDFGTVHGDDYSLIF
ENSVRDVEMRPDEQIISRNFINMLADFASSDDGSLKYGECDFKDNVGSEK
FQLLAIYTDGCQNRQHVEFP
Ligand information
Ligand ID7BZ
InChIInChI=1S/C2H8BN/c1-4(2)3/h3H2,1-2H3
InChIKeySDWBRBLWPQDUQP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385
OpenEye OEToolkits 2.0.6		BN(C)C
FormulaC2 H8 B N
NameN,N-dimethylboranamine
ChEMBL
DrugBank
ZINCZINC000253476063
PDB chain5thm Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5thm Molecular basis for the behavioral effects of the odorant degrading enzyme Esterase 6 in Drosophila.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G109 A110 S188 Y322 H445
Binding residue
(residue number reindexed from 1)		G106 A107 S185 Y319 H442
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G109 A110 G140 S188 A189 A277 F279 D319 H445
Catalytic site (residue number reindexed from 1) G106 A107 G137 S185 A186 A274 F276 D316 H442
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
GO:0017171 serine hydrolase activity
GO:0034338 short-chain carboxylesterase activity
GO:0052689 carboxylic ester hydrolase activity
GO:0106435 carboxylesterase activity
Biological Process
GO:0007618 mating
GO:0007619 courtship behavior
GO:0019953 sexual reproduction
GO:0030728 ovulation
GO:0042811 pheromone biosynthetic process
GO:0046008 regulation of female receptivity, post-mating
GO:0046662 regulation of egg-laying behavior
GO:0046692 sperm competition
GO:0046693 sperm storage
GO:1990834 response to odorant
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5thm, PDBe:5thm, PDBj:5thm
PDBsum5thm
PubMed28393888
UniProtP08171|EST6_DROME Esterase-6 (Gene Name=Est-6)

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