Structure of PDB 7yb2 Chain D Binding Site BS01

Receptor Information
>7yb2 Chain D (length=264) Species: 2979285 (Cercospora sp. JNU001) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQDLHIPGRLDGKVALVTGSGRGIGAAVAVHLGLLGAKVVVNYANSPTHA
QKVVDEIKQLGSDAIAIKADVRQVPEIVRLFDEAVAHFGQLDIAVSNSGV
VSFGHLKDVTEEEFDRVFSLNTRGQFFVAREAYKHLNNGGRIIMTSSNTS
RDFSVPKHSLYSGSKGAIDSFVRIFSKDCGDKKITVNAVAPGGTVTDMFH
DVSQHYIPNGETYTPEERQKMAAHASPLHRNGFPEDIARVVGFLVSAEGE
WINGKVLTVDGGAA
Ligand information
Ligand IDEMO
InChIInChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
InChIKeyRHMXXJGYXNZAPX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O
ACDLabs 10.04O=C2c1c(O)cc(cc1C(=O)c3c2c(O)cc(O)c3)C
CACTVS 3.341Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1
FormulaC15 H10 O5
Name3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE;
EMODIN
ChEMBLCHEMBL289277
DrugBankDB07715
ZINCZINC000003824868
PDB chain7yb2 Chain D Residue 301 [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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PDB7yb2 Structural analysis of an anthrol reductase inspires enantioselective synthesis of enantiopure hydroxycycloketones and beta-halohydrins.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		S151 Y165 G197 M202 F203 V206 S207 Y210
Binding residue
(residue number reindexed from 1)		S147 Y161 G193 M198 F199 V202 S203 Y206
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors

View graph for
Molecular Function
External links
PDB RCSB:7yb2, PDBe:7yb2, PDBj:7yb2
PDBsum7yb2
PubMed36681664
UniProtA0A2G5I2X5

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