Structure of PDB 3csd Chain A Binding Site BS02

Receptor Information
>3csd Chain A (length=256) Species: 100226 (Streptomyces coelicolor A3(2)) [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 chain3csd 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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PDB3csd Actinorhodin Polyketide Ketoreductase Mutant P94L bound to NADPH and the Inhibitor Emodin
Resolution2.29 Å
Binding residue
(original residue number in PDB)		S144 Y157 G188 F189 V198
Binding residue
(residue number reindexed from 1)		S139 Y152 G183 F184 V193
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:3csd, PDBe:3csd, PDBj:3csd
PDBsum3csd
PubMed
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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