Structure of PDB 8bap Chain J Binding Site BS02

Receptor Information
>8bap Chain J (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 J Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8bap One-pot biocatalytic synthesis of rac-syringaresinol from a lignin-derived phenol
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y91 V436 Y471
Binding residue
(residue number reindexed from 1)		Y90 V435 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
View graph for
Biological Process
External links
PDB RCSB:8bap, PDBe:8bap, PDBj:8bap
PDBsum8bap
PubMed38026814
UniProtQ0SBK1

[Back to BioLiP]