Structure of PDB 7csd Chain A Binding Site BS01

Receptor Information
>7csd Chain A (length=308) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRVLVVGATGYIGKRIVRACLAEGHETYVLQRPEIGLEIEKVQLFLSFKK
LGARIVEGSFSDHQSLVSAVKLVDVVVSAMSGVHFRSHNILVQLKLVEAI
KEAGNVKRFLPSEFGMDPPRMGHALPPGRETFDQKMEVRQAIEAAGIPYT
YVVGACFAAYFAGNLSQMVTLLPPKEKVNIYGDGNVKVVFADEDDIAKYT
AKTLNDPRTLNKTVNIRPPDNVLTQLELVQIWEKLTGKELEKTNIAAQDF
LANIEQMEIPHQAGIGHFYHIFYEGCLTDHEVGEDEEASSLYPDVKYKRM
DDYLRMFL
Ligand information
Ligand IDGFU
InChIInChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1
InChIKeyMHXCIKYXNYCMHY-AUSJPIAWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CC2COC(C2CO)c3ccc(c(c3)OC)O
CACTVS 3.385COc1cc(C[CH]2CO[CH]([CH]2CO)c3ccc(O)c(OC)c3)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C[C@H]2CO[C@@H]([C@H]2CO)c3ccc(c(c3)OC)O
FormulaC20 H24 O6
Name4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3-methoxy-4-oxidanyl-phenyl)oxolan-3-yl]methyl]-2-methoxy-phenol;
(+)-Lariciresinol
ChEMBLCHEMBL518421
DrugBank
ZINCZINC000004098820
PDB chain7csd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7csd Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution1.7971 Å
Binding residue
(original residue number in PDB)		V92 G124 M125 F170 M177 V178 H276 F277
Binding residue
(residue number reindexed from 1)		V83 G115 M116 F161 M168 V169 H267 F268
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:7csd, PDBe:7csd, PDBj:7csd
PDBsum7csd
PubMed33990581
UniProtQ9FVQ6|PILR1_ARATH Pinoresinol reductase 1 (Gene Name=PRR1)

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