Structure of PDB 7ywu Chain D Binding Site BS02

Receptor Information
>7ywu Chain D (length=525) Species: 132919 (Rhodococcus jostii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEA
NLPSAVVSPESTEQVQDIVRIANEYGIPLHPVSTGKNNGYGGAAPRLSGS
VIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPD
LGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGS
DAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKE
EDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMP
AEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFT
HEERDDRGGHVLQDRHKINNGIPSLDELQLLDWVPNGGHIGFVPVSAPDG
REAMKQFEMVRNRANEYNKDYMAQFIIGLREMYHVCLFIYDTADPEAREE
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 chain7ywu Chain D Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ywu Structure- and computational-aided engineering of an oxidase to produce isoeugenol from a lignin-derived compound.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y91 D151 Q425 I427 V436 L438 Y471
Binding residue
(residue number reindexed from 1)		Y90 D150 Q424 I426 V435 L437 Y470
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:7ywu, PDBe:7ywu, PDBj:7ywu
PDBsum7ywu
PubMed36418310
UniProtQ0SBK1

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