Structure of PDB 3bto Chain A Binding Site BS04

Receptor Information
>3bto Chain A (length=374) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDD
HVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKC
RVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYT
VVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGL
GGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPI
QEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQN
LSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVL
PFEKINEGFDLLRSGESIRTILTF
Ligand information
Ligand IDSSB
InChIInChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10-/m0/s1
InChIKeyQVVQIIIFHZDBDL-WPRPVWTQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.5		CCCC[C@H]1CC[S@](=O)C1
OpenEye OEToolkits 1.7.5CCCCC1CCS(=O)C1
CACTVS 3.385CCCC[CH]1CC[S](=O)C1
ACDLabs 10.04O=S1CCC(CCCC)C1
FormulaC8 H16 O S
Name3-BUTYLTHIOLANE 1-OXIDE
ChEMBL
DrugBankDB02871
ZINC
PDB chain3bto Chain A Residue 378 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bto Flexibility of liver alcohol dehydrogenase in stereoselective binding of 3-butylthiolane 1-oxides.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		S48 L57 H67 F93 L141 C174 V294
Binding residue
(residue number reindexed from 1)		S48 L57 H67 F93 L141 C174 V294
Annotation score1
Binding affinityMOAD: Ki=0.72uM
Enzymatic activity
Catalytic site (original residue number in PDB) C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Catalytic site (residue number reindexed from 1) C46 R47 S48 H51 H67 E68 C97 C100 C103 C111 D115 C174 T178 R369
Enzyme Commision number 1.1.1.1: alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0004022 alcohol dehydrogenase (NAD+) activity
GO:0004745 all-trans-retinol dehydrogenase (NAD+) activity
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0042572 retinol metabolic process
GO:0042573 retinoic acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3bto, PDBe:3bto, PDBj:3bto
PDBsum3bto
PubMed9003191
UniProtP00327|ADH1E_HORSE Alcohol dehydrogenase E chain

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