Structure of PDB 5jr3 Chain C Binding Site BS02

Receptor Information
>5jr3 Chain C (length=344) Species: 1950 (Streptomyces peucetius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPQQIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTD
TRPEALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDL
TQAVARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSL
LACDQDVAFDAPAAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATVL
EMAGTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWP
DHDAVRILTRCAEALEPGGRILIHERDDLHENSFNEQFTELDLRMLVFLG
GALRTREKWDGLAASAGLVVEEVRQLPSPTIPYDLSLLVLAPAA
Ligand information
Ligand ID4MU
InChIInChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
InChIKeyHSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2Oc1cc(O)ccc1C(=C2)C
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)O
CACTVS 3.341CC1=CC(=O)Oc2cc(O)ccc12
FormulaC10 H8 O3
Name7-hydroxy-4-methyl-2H-chromen-2-one;
4-methylumbelliferone
ChEMBLCHEMBL12208
DrugBankDB07118
ZINCZINC000000058121
PDB chain5jr3 Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jr3 Crystal structure of carminomycin-4-O-methyltransferase DnrK in complex with SAH and 4-methylumbelliferone (to be published)
Resolution1.84 Å
Binding residue
(original residue number in PDB)		F156 L160 L300 R303 M304
Binding residue
(residue number reindexed from 1)		F147 L151 L291 R294 M295
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L256 N257 E284 L312
Catalytic site (residue number reindexed from 1) L247 N248 E275 L303
Enzyme Commision number 2.1.1.292: carminomycin 4-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0032259 methylation
GO:1901771 daunorubicin biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5jr3, PDBe:5jr3, PDBj:5jr3
PDBsum5jr3
PubMed
UniProtQ06528|DNRK_STRPE Carminomycin 4-O-methyltransferase DnrK (Gene Name=dnrK)

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