Structure of PDB 7ywv Chain C Binding Site BS02

Receptor Information
>7ywv Chain C (length=524) Species: 101510 (Rhodococcus jostii RHA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEAN
LPSAVVSPESTEQVQDIVRIANEYGIPLHPVSTGKNNGYGGAAPRLSGSV
IVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPEL
GWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSD
AWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEE
DLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPA
EAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFTH
EERDDRGGHVLQDRHKINNGIPSLDELQLLDWVPNGGHIGFVPVSAPDGR
EAMKQFEMVRNRANEYNKDYMASFIIGLREMYHVCLFIYDTADPEAREEI
LQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKDA
LDPNGIIAPGKSGIWPQRFRGQNL
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 C 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 Y471
Binding residue
(residue number reindexed from 1)		Y89 E149 Y166 V434 Y469
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

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

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