Structure of PDB 5jr3 Chain C Binding Site BS02
Receptor Information
>5jr3 Chain C (length=344) Species:
1950
(Streptomyces peucetius) [
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RPQQIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTD
TRPEALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDL
TQAVARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSL
LACDQDVAFDAPAAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATVL
EMAGTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWP
DHDAVRILTRCAEALEPGGRILIHERDDLHENSFNEQFTELDLRMLVFLG
GALRTREKWDGLAASAGLVVEEVRQLPSPTIPYDLSLLVLAPAA
Ligand information
Ligand ID
4MU
InChI
InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
InChIKey
HSHNITRMYYLLCV-UHFFFAOYSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=C2Oc1cc(O)ccc1C(=C2)C
OpenEye OEToolkits 1.5.0
CC1=CC(=O)Oc2c1ccc(c2)O
CACTVS 3.341
CC1=CC(=O)Oc2cc(O)ccc12
Formula
C10 H8 O3
Name
7-hydroxy-4-methyl-2H-chromen-2-one;
4-methylumbelliferone
ChEMBL
CHEMBL12208
DrugBank
DB07118
ZINC
ZINC000000058121
PDB chain
5jr3 Chain C Residue 402 [
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Receptor-Ligand Complex Structure
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PDB
5jr3
Crystal structure of carminomycin-4-O-methyltransferase DnrK in complex with SAH and 4-methylumbelliferone (to be published)
Resolution
1.84 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 score
1
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
PDBsum
5jr3
PubMed
UniProt
Q06528
|DNRK_STRPE Carminomycin 4-O-methyltransferase DnrK (Gene Name=dnrK)
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