Structure of PDB 2rh4 Chain A Binding Site BS02

Receptor Information
>2rh4 Chain A (length=257) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTTLKELREAG
VEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRPGGGATAELAD
ELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTGGKQGVVHA
APYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAASVREHYSD
IWEVSTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNV
CGGLGNY
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 chain2rh4 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rh4 Inhibition kinetics and emodin cocrystal structure of a type II polyketide ketoreductase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T145 Q149 V151 Y157 F189 L258
Binding residue
(residue number reindexed from 1)		T141 Q145 V147 Y153 F185 L254
Annotation score1
Binding affinityMOAD: Ki=15uM
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161 Y202
Catalytic site (residue number reindexed from 1) G13 N110 S140 Y153 K157 Y198
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:2rh4, PDBe:2rh4, PDBj:2rh4
PDBsum2rh4
PubMed18205400
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

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