Structure of PDB 7oy1 Chain B Binding Site BS02

Receptor Information
>7oy1 Chain B (length=340) Species: 1924,1950,1114943 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRPEA
LLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQAVA
RADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLMATEE
EAVDEAPAAAYDWTNVRHVLDVGGGNGGFAAAIARRAPHVSATVLEMAGT
VDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHDAV
RILTRCAEALEPGGRILIHERADVEGDGADRFFSTLLDLRMLVFLGGALR
TREKWDGLAASAGLVVEEVRGPLVSPNVPLDSSLLVLAPA
Ligand information
Ligand ID3VL
InChIInChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/t13-,17-,19-,20-,24-,25+,30+/m0/s1
InChIKeyLJZPVWKMAYDYAS-QKKPTTNWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[CH]1C(=O)OC
OpenEye OEToolkits 1.7.6CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)OC5CC(C(C(O5)C)O)N(C)C)O
OpenEye OEToolkits 1.7.6CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
CACTVS 3.385CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3[C@H]1C(=O)OC
ACDLabs 12.01O=C(OC)C5c3cc2C(=O)c1cccc(O)c1C(=O)c2c(O)c3C(OC4OC(C(O)C(N(C)C)C4)C)CC5(O)CC
FormulaC30 H35 N O10
Namemethyl (1R,2R,4S)-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate;
aclacinomycin T
ChEMBLCHEMBL3040622
DrugBank
ZINCZINC000003977735
PDB chain7oy1 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7oy1 Evolution-inspired engineering of anthracycline methyltransferases.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		F156 M160 T162 F253 N257 L300 L301 R304 M305
Binding residue
(residue number reindexed from 1)		F142 M146 T148 F239 N243 L286 L287 R290 M291
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.292: carminomycin 4-O-methyltransferase.
4.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7oy1, PDBe:7oy1, PDBj:7oy1
PDBsum7oy1
PubMed36874276
UniProtI2N5E8;
Q06528|DNRK_STRPE Carminomycin 4-O-methyltransferase DnrK (Gene Name=dnrK);
Q54527|RDMB_STREF Aclacinomycin 10-hydroxylase RdmB (Gene Name=rdmB)

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