Structure of PDB 1wn3 Chain E Binding Site BS01

Receptor Information
>1wn3 Chain E (length=115) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPFMEALGLKVLHLAPGEAVVAGEVRADHLNLHGTAHGGFLYALADSAFA
LASNTRGPAVALSCRMDYFRPLGAGARVEARAVEVNLSRRTATYRVEVVS
EGKLVALFTGTVFRL
Ligand information
Ligand IDACT
InChIInChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChIKeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]C(=O)C
OpenEye OEToolkits 1.5.0CC(=O)[O-]
CACTVS 3.341CC([O-])=O
FormulaC2 H3 O2
NameACETATE ION
ChEMBL
DrugBankDB14511
ZINC
PDB chain1wn3 Chain E Residue 2007 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wn3 A Novel Induced-fit Reaction Mechanism of Asymmetric Hot Dog Thioesterase PaaI
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L9 D30 H31
Binding residue
(residue number reindexed from 1)		L7 D28 H29
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016289 acyl-CoA hydrolase activity
GO:0016787 hydrolase activity
GO:0016790 thiolester hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:1wn3, PDBe:1wn3, PDBj:1wn3
PDBsum1wn3
PubMed16061252
UniProtQ5SJP3

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