Structure of PDB 8bap Chain E Binding Site BS02

Receptor Information
>8bap Chain E (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
VIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPD
LGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGS
DAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKE
EDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMP
AEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFT
HEERDDRGGHVLQDRHKINNGIPSLDELQQLDWVPNGGHIGFVPVSAPDG
REAMKQFEMVRNRANEYNKDYMAQFVIGLREMYHVCLFIYDTADPEAREE
ILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKD
ALDPNGIIAPGKSGIWPQRFRGQNL
Ligand information
Ligand ID55B
InChIInChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+
InChIKeyLZFOPEXOUVTGJS-ONEGZZNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(cc(c1O)OC)/C=C/CO
CACTVS 3.385COc1cc(\C=C\CO)cc(OC)c1O
ACDLabs 12.01COc1cc(cc(c1O)OC)\C=C\CO
OpenEye OEToolkits 1.9.2COc1cc(cc(c1O)OC)C=CCO
CACTVS 3.385COc1cc(C=CCO)cc(OC)c1O
FormulaC11 H14 O4
Name4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol;
Sinapyl alcohol;
sinapoyl alcohol
ChEMBLCHEMBL1800816
DrugBank
ZINCZINC000012418399
PDB chain8bap Chain E Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bap One-pot biocatalytic synthesis of rac-syringaresinol from a lignin-derived phenol
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y91 D151 E378 Q425 V436 L438 Y471
Binding residue
(residue number reindexed from 1)		Y90 D150 E377 Q424 V435 L437 Y470
Annotation score1
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:8bap, PDBe:8bap, PDBj:8bap
PDBsum8bap
PubMed38026814
UniProtQ0SBK1

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