Structure of PDB 7csb Chain C Binding Site BS01

Receptor Information
>7csb Chain C (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 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 chain7csb Chain C 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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PDB7csb Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution2.00202 Å
Binding residue
(original residue number in PDB)		F94 G124 M125 M177 V178 G273 F277
Binding residue
(residue number reindexed from 1)		F86 G116 M117 M169 V170 G265 F269
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:7csb, PDBe:7csb, PDBj:7csb
PDBsum7csb
PubMed33990581
UniProtQ9FVQ6|PILR1_ARATH Pinoresinol reductase 1 (Gene Name=PRR1)

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