Structure of PDB 7csc Chain F Binding Site BS01

Receptor Information
>7csc Chain F (length=309) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTRVLVVGATGYIGKRIVRACLAEGHETYVLQRPEIGLEIEKVQLFLSFK
KLGARIVEGSFSDHQSLVSAVKLVDVVVSAMSGVHFRSHNILVQLKLVEA
IKEAGNVKRFLPSEFGMDPPRMGHALPPGRETFDQKMEVRQAIEAAGIPY
TYVVGACFAAYFAGNLSQMVTLLPPKEKVNIYGDGNVKVVFADEDDIAKY
TAKTLNDPRTLNKTVNIRPPDNVLTQLELVQIWEKLTGKELEKTNIAAQD
FLANIEQMEIPHQAGIGHFYHIFYEGCLTDHEVGEDEEASSLYPDVKYKR
MDDYLRMFL
Ligand information
Ligand IDGEF
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+/m1/s1
InChIKeyHGXBRUKMWQGOIE-NSMLZSOPSA-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-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol;
(-)-pinoresinol
ChEMBLCHEMBL267963
DrugBank
ZINCZINC000001667643
PDB chain7csc Chain F Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7csc Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution2.51512 Å
Binding residue
(original residue number in PDB)		F94 G124 M125 Y169 F170 M177 V178 H276
Binding residue
(residue number reindexed from 1)		F86 G116 M117 Y161 F162 M169 V170 H268
Annotation score5
Enzymatic activity
Enzyme Commision number 1.23.1.1: (+)-pinoresinol reductase.
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7csc, PDBe:7csc, PDBj:7csc
PDBsum7csc
PubMed33990581
UniProtQ9FVQ6|PILR1_ARATH Pinoresinol reductase 1 (Gene Name=PRR1)

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