Structure of PDB 5jr3 Chain B Binding Site BS01

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 IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5jr3 Chain B Residue 401 [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)		Y143 R153 L160 G187 G188 E210 M211 G236 D237 F238 S252 F253
Binding residue
(residue number reindexed from 1)		Y131 R141 L148 G175 G176 E198 M199 G224 D225 F226 S240 F241
Annotation score5
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)

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