Structure of PDB 7csh Chain A Binding Site BS02

Receptor Information
>7csh Chain A (length=312) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FGEKTRVLVVGGTGSLGRRIVSACLAEGHETYVLQRPEIGVDIEKVQLLL
SFKRLGAHLVEGSFSDHQSLVSAVKQVDVVVSAMSGVHFRTHNIPVQLKL
VAAIKEAGNVKRFLPSEFGMDPSRMGHAMPPGSETFDQKMEIRNAIKAAG
ISHTYLVGACFAAYFGGNLSQMGTLFPPKNKVDIYGDGNVKVVFVDEDDM
AKYTAKTLNDPRTLNKTVYVRPTDNILTQMELVQIWEKLTEKELEKTYVS
GNDFLADIEDKEISHQAGLGHFYHIYYEGCLTDHEVGDDEEATKLYPDVK
YKRMDEYLKIFV
Ligand information
Ligand IDGEC
InChIInChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1
InChIKeyHGXBRUKMWQGOIE-AFHBHXEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C2C3COC(C3CO2)c4ccc(c(c4)OC)O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)c4ccc(c(c4)OC)O
CACTVS 3.385COc1cc(ccc1O)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c4ccc(O)c(OC)c4
CACTVS 3.385COc1cc(ccc1O)[CH]2OC[CH]3[CH]2CO[CH]3c4ccc(O)c(OC)c4
FormulaC20 H22 O6
Name4-[(3S,3aR,6S,6aR)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol;
(+)-pinoresinol
ChEMBLCHEMBL260183
DrugBank
ZINCZINC000004098921
PDB chain7csh Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7csh Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution1.59078 Å
Binding residue
(original residue number in PDB)		F94 G124 M125 G178 H276 F277
Binding residue
(residue number reindexed from 1)		F89 G119 M120 G173 H271 F272
Annotation score5
Enzymatic activity
Enzyme Commision number 1.23.1.3: (-)-pinoresinol reductase.
Gene Ontology
Molecular Function
GO:0010283 pinoresinol reductase activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0009807 lignan biosynthetic process
Cellular Component
GO:0009506 plasmodesma

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7csh, PDBe:7csh, PDBj:7csh
PDBsum7csh
PubMed33990581
UniProtQ9SVP6|PILR2_ARATH Pinoresinol reductase 2 (Gene Name=PRR2)

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