Structure of PDB 7pgj Chain A Binding Site BS02

Receptor Information
>7pgj Chain A (length=334) Species: 1924,1950,1114943 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRPEA
LLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQAVA
RADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLMTTRE
DTAFAAPAAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATVLEMAGT
VDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHDAV
RILTRCAEALEPGGRILIHERADVRFGSTLLDLRMLVFLGGALRTREKWD
GLAASAGLVVEEVRGPLVSPNVPLDSCLLVLAPA
Ligand information
Ligand IDZBX
InChIInChI=1S/C23H22O8/c1-4-23(29)9-13(24)15-11(18(23)22(28)31-3)8-12-17(20(15)26)21(27)16-10(19(12)25)6-5-7-14(16)30-2/h5-8,13,18,24,26,29H,4,9H2,1-3H3/t13-,18-,23+/m0/s1
InChIKeyNTDFHDOMIWPJES-PUMRXTBWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[C@H]1C(=O)OC
OpenEye OEToolkits 2.0.7CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4OC)C3=O)[C@H]1C(=O)OC)O)O
CACTVS 3.385CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3cc2[CH]1C(=O)OC
OpenEye OEToolkits 2.0.7CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4OC)C3=O)C1C(=O)OC)O)O
FormulaC23 H22 O8
Namemethyl (1R,2R,4S)-2-ethyl-7-methoxy-2,4,5-tris(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain7pgj Chain A Residue 402 [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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PDB7pgj Evolution-inspired engineering of anthracycline methyltransferases.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		W106 V113 F156 R163 F253 N257 G299 L302 L303 R306 M307 F310
Binding residue
(residue number reindexed from 1)		W92 V99 F142 R149 F239 N243 G277 L280 L281 R284 M285 F288
Annotation score2
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:7pgj, PDBe:7pgj, PDBj:7pgj
PDBsum7pgj
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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