Structure of PDB 2rhr Chain A Binding Site BS03

Receptor Information
>2rhr 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 chain2rhr Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2rhr Inhibition kinetics and emodin cocrystal structure of a type II polyketide ketoreductase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T145 Q149 V151 R220 L258
Binding residue
(residue number reindexed from 1)		T140 Q144 V146 R215 L253
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2rhr, PDBe:2rhr, PDBj:2rhr
PDBsum2rhr
PubMed18205400
UniProtP16544|ACT3_STRCO Putative ketoacyl reductase (Gene Name=actIII)

[Back to BioLiP]