Structure of PDB 7cs5 Chain F Binding Site BS01

Receptor Information
>7cs5 Chain F (length=285) Species: 161756 (Isatis tinctoria) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEKTRVLVVGGTGTMGRRIVRACLAEGHETYVLQQPETRVDIEKVQLLY
SYKRLGARLIEASFSDHQSLVSAVKQVDIVVAAMSGSILVQLKLVEAIKE
AGNIKRFLPSEFGMDPSRMDQKLEVRNAIEAAGIPHTYVVGACFAAYFAG
NLSQMGTLIPPKKKVNIYGDGNVKVVYVDEDDIAEYTAKTLDDPRTINKT
VYVRPTENVLTQMELVQIWEKLTGKELEKTNISANDFLQAGLGHFYHIFY
EGCLTDHEVGDDEEASKLYPDVKYTRMDEYLKIFL
Ligand information
Ligand IDGEF
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+/m1/s1
InChIKeyHGXBRUKMWQGOIE-NSMLZSOPSA-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-[(3R,3aS,6R,6aS)-6-(3-methoxy-4-oxidanyl-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxy-phenol;
(-)-pinoresinol
ChEMBLCHEMBL267963
DrugBank
ZINCZINC000001667643
PDB chain7cs5 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

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PDB7cs5 Structure-based engineering of substrate specificity for pinoresinol-lariciresinol reductases.
Resolution2.18993 Å
Binding residue
(original residue number in PDB)		G124 M125 Y169 F170 G178 G273 H276 F277
Binding residue
(residue number reindexed from 1)		G113 M114 Y147 F148 G156 G241 H244 F245
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:7cs5, PDBe:7cs5, PDBj:7cs5
PDBsum7cs5
PubMed33990581
UniProtI6LRS1

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