Structure of PDB 7cs8 Chain F Binding Site BS01

Receptor Information
>7cs8 Chain F (length=294) Species: 161756 (Isatis tinctoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKTRVLVVGGTGTMGRRIVRACLAEGHETYVLQQPETRVDIEKVQLLYSY
KRLGARLIEASFSDHQSLVSAVKQVDIVVAAMSGVHFRSHSILVQLKLVE
AIKEAGNIKRFLPSEFGMDPSRMGDQKLEVRNAIEAAGIPHTYVVGACFA
AYFAGNLSQMGTLIPPKKKVNIYGDGNVKVVYVDEDDIAEYTAKTLDDPR
TINKTVYVRPTENVLTQMELVQIWEKLTGKELEKTNISANDFLADPHQAG
LGHFYHIFYEGCLTDHEVGDDEEASKLYPDVKYTRMDEYLKIFL
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 chain7cs8 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

[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]
PDB7cs8 Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution2.60003 Å
Binding residue
(original residue number in PDB)		G124 M125 Y169 M177 G178 H276 F277
Binding residue
(residue number reindexed from 1)		G117 M118 Y152 M160 G161 H253 F254
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010283 pinoresinol reductase activity
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:7cs8, PDBe:7cs8, PDBj:7cs8
PDBsum7cs8
PubMed33990581
UniProtI6LRS1

[Back to BioLiP]