Structure of PDB 7ywv Chain A Binding Site BS02

Receptor Information
>7ywv Chain A (length=525) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEA
NLPSAVVSPESTEQVQDIVRIANEYGIPLHPVSTGKNNGYGGAAPRLSGS
VIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPE
LGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGS
DAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKE
EDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMP
AEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFT
HEERDDRGGHVLQDRHKINNGIPSLDELQLLDWVPNGGHIGFVPVSAPDG
REAMKQFEMVRNRANEYNKDYMASFIIGLREMYHVCLFIYDTADPEAREE
ILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKD
ALDPNGIIAPGKSGIWPQRFRGQNL
Ligand information
Ligand IDEOL
InChIInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
InChIKeyRRAFCDWBNXTKKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc(CC=C)ccc1O
ACDLabs 12.01Oc1ccc(cc1OC)C\C=C
OpenEye OEToolkits 1.7.2COc1cc(ccc1O)CC=C
FormulaC10 H12 O2
Name2-methoxy-4-(prop-2-en-1-yl)phenol;
eugenol
ChEMBLCHEMBL42710
DrugBankDB09086
ZINCZINC000000001411
PDB chain7ywv Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ywv Structure- and computational-aided engineering of an oxidase to produce isoeugenol from a lignin-derived compound.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y91 E151 Y168 V436
Binding residue
(residue number reindexed from 1)		Y90 E150 Y167 V435
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.3.38: vanillyl-alcohol oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004458 D-lactate dehydrogenase (cytochrome) activity
GO:0008720 D-lactate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0018465 vanillyl-alcohol oxidase activity
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:1903457 lactate catabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7ywv, PDBe:7ywv, PDBj:7ywv
PDBsum7ywv
PubMed36418310
UniProtQ0SBK1

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