Structure of PDB 5jr3 Chain B Binding Site BS02

Receptor Information
>5jr3 Chain B (length=340) Species: 1950 (Streptomyces peucetius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRP
EALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQA
VARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLLAC
DQDVAFDAPAAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATVLEMA
GTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHD
AVRILTRCAEALEPGGRILIHERDDLHENSFNEQFTELDLRMLVFLGGAL
RTREKWDGLAASAGLVVEEVRQLPSPTIPYDLSLLVLAPA
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 B Residue 402 [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]
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)		L300 R303
Binding residue
(residue number reindexed from 1)		L288 R291
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) L256 N257 E284 L312
Catalytic site (residue number reindexed from 1) L244 N245 E272 L300
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

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

[Back to BioLiP]