Structure of PDB 7cs7 Chain B Binding Site BS01

Receptor Information
>7cs7 Chain B (length=287) Species: 161756 (Isatis tinctoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEKTRVLVVGGTGTMGRRIVRACLAEGHETYVLQQPETRVDIEKVQLLY
SYKRLGARLIEASFSDHQSLVSAVKQVDIVVAAMSGVFRHSILVQLKLVE
AIKEAGNIKRFLPSEFGMDPSRDQKLEVRNAIEAAGIPHTYVVGACFAAY
FAGNLSQMGTLIPPKKKVNIYGDGNVKVVYVDEDDIAEYTAKTLDDPRTI
NKTVYVRPTENVLTQMELVQIWEKLTGKELEKTNISANDFLAGLGHFYHI
FYEGCLTDHEVGDDEEASKLYPDVKYTRMDEYLKIFL
Ligand information
Ligand IDGNU
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-/m1/s1
InChIKeyPUETUDUXMCLALY-HZPDHXFCSA-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
CACTVS 3.385COc1cc(C[C@H](CO)[C@@H](CO)Cc2ccc(O)c(OC)c2)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C[C@H](CO)[C@H](Cc2ccc(c(c2)OC)O)CO
FormulaC20 H26 O6
Name(2S,3S)-2,3-bis[(3-methoxy-4-oxidanyl-phenyl)methyl]butane-1,4-diol;
(+)-secoisolariciresinol
ChEMBL
DrugBank
ZINCZINC000014694365
PDB chain7cs7 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

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PDB7cs7 Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution2.29765 Å
Binding residue
(original residue number in PDB)		M125 Y169 M177 G178 H276
Binding residue
(residue number reindexed from 1)		M118 Y150 M158 G159 H246
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:7cs7, PDBe:7cs7, PDBj:7cs7
PDBsum7cs7
PubMed33990581
UniProtI6LRS1

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