Structure of PDB 5aoc Chain A Binding Site BS01

Receptor Information
>5aoc Chain A (length=277) Species: 1331910 (Thermogutta terrifontis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEVGRLRYPPEMPGAEVKVYKKVDNVDLKLYIYKPADWKPADRRSAIVFF
FGGGWQSGSPAQFRPQCEYFAGRGMVAMAADYRVGSRHNVKVADCVADAK
SAIRWVRQHAAELGVDPQKIVASGGSAGGHLAACTVMVPDLEAPEEDHTI
SSQANAAILFNPVLILSREGLRQDWEERLRERLGTEPKAVSPYHHIRAGL
PPMIIFHGTADNTVPFETIRLFAEAMKKAGNRCELVPFEGAAHGFFNFGR
GDNLAYQKTLELADEFLVEIGFLAPKG
Ligand information
Ligand IDLEA
InChIInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChIKeyNQPDZGIKBAWPEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)CCCC
OpenEye OEToolkits 1.7.6CCCCC(=O)O
CACTVS 3.370CCCCC(O)=O
FormulaC5 H10 O2
NamePENTANOIC ACID;
VALERIC ACID
ChEMBLCHEMBL268736
DrugBankDB02406
ZINCZINC000031500905
PDB chain5aoc Chain A Residue 1283 [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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PDB5aoc The Structure of a Novel Thermophilic Esterase from the Planctomycetes Species, Thermogutta Terrifontis Reveals an Open Active Site due to a Minimal 'CAP' Domain.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		G53 G54 S126 A127 H248
Binding residue
(residue number reindexed from 1)		G53 G54 S126 A127 H243
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0016298 lipase activity
GO:0016787 hydrolase activity
GO:0106435 carboxylesterase activity

View graph for
Molecular Function
External links
PDB RCSB:5aoc, PDBe:5aoc, PDBj:5aoc
PDBsum5aoc
PubMed26635762
UniProtA0A0X1KHD1

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