Structure of PDB 3ri3 Chain A Binding Site BS02

Receptor Information
>3ri3 Chain A (length=256) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELREAGV
EADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRLGGGATAELADE
LWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGVVHAA
PYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHYSDI
WEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNVC
GGLGNY
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 chain3ri3 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ri3 Structural and Biochemical Analyses of Regio- and Stereospecificities Observed in a Type II Polyketide Ketoreductase.
Resolution2.292 Å
Binding residue
(original residue number in PDB)		S144 Y157 G188 F189
Binding residue
(residue number reindexed from 1)		S139 Y152 G183 F184
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161 Y202
Catalytic site (residue number reindexed from 1) G12 N109 S139 Y152 K156 Y197
Enzyme Commision number 1.3.1.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
Biological Process
GO:0008202 steroid metabolic process
GO:0017000 antibiotic biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3ri3, PDBe:3ri3, PDBj:3ri3
PDBsum3ri3
PubMed21506596
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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