Structure of PDB 7csf Chain B Binding Site BS01

Receptor Information
>7csf Chain B (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 IDGO6
InChIInChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyPUETUDUXMCLALY-HOTGVXAUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(C[CH](CO)[CH](CO)Cc2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CC(CO)C(Cc2ccc(c(c2)OC)O)CO
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C[C@@H](CO)[C@@H](Cc2ccc(c(c2)OC)O)CO
CACTVS 3.385COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
FormulaC20 H26 O6
Name(2R,3R)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol;
(-)-secoisolariciresinol
ChEMBLCHEMBL368347
DrugBankDB12179
ZINCZINC000002020114
PDB chain7csf Chain B Residue 401 [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]
PDB7csf Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution1.98242 Å
Binding residue
(original residue number in PDB)		V92 G124 M125 Y169 F170 M177
Binding residue
(residue number reindexed from 1)		V84 G116 M117 Y161 F162 M169
Annotation score2
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:7csf, PDBe:7csf, PDBj:7csf
PDBsum7csf
PubMed33990581
UniProtQ9FVQ6|PILR1_ARATH Pinoresinol reductase 1 (Gene Name=PRR1)

[Back to BioLiP]