Structure of PDB 3ri3 Chain B Binding Site BS03

Receptor Information
>3ri3 Chain B (length=257) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSHMATQDSEVALVTGATSGIGLEIARRLGKEGLRVFVCARGEEGLRTT
LKELREAGVEADGRTCDVRSVPEIEALVAAVVERYGPVDVLVNNAGRLGG
GATAELADELWLDVVETNLTGVFRVTKQVLKAGGMLERGTGRIVNIASTG
GKQGVVHAAPYSASKHGVVGFTKALGLELARTGITVNAVCPGFVETPMAA
SVREHTEEAFDRITARVPIGRYVQPSEVAEMVAYLIGPGAAAVTAQALNV
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 chain3ri3 Chain B Residue 303 [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 M194 V198 I217 L258
Binding residue
(residue number reindexed from 1)		S148 Y161 G192 F193 M198 V202 I213 L254
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G17 N114 S144 Y157 K161
Catalytic site (residue number reindexed from 1) G21 N118 S148 Y161 K165
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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