Structure of PDB 7pga Chain B Binding Site BS02

Receptor Information
>7pga Chain B (length=339) Species: 1924,1950,1114943 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVAARPQQIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALA
ARTDTRPEALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRA
WHDLTQAVARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRAS
FDSLMTTTAFAAPAAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATV
LEMAGTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNW
PDHDAVRILTRCAEALEPGGRILIHERADVDRFFSTLLDLRMLVFLGGAL
RTREKWDGLAASAGLVVEEVRLVSPNVPLDSCLLVLAPA
Ligand information
Ligand IDVAK
InChIInChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1
InChIKeyRACGRCLGVYXIAO-YOKWENHESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC[C]1(O)C[CH](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[CH]1C(=O)OC
ACDLabs 11.02O=C(OC)C4c2c(c(O)c1C(=O)c3c(C(=O)c1c2)cccc3O)C(O)CC4(O)CC
OpenEye OEToolkits 1.7.0CCC1(CC(c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)C1C(=O)OC)O)O
CACTVS 3.352CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC
OpenEye OEToolkits 1.7.0CC[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(cccc4O)C3=O)[C@H]1C(=O)OC)O)O
FormulaC22 H20 O8
Namemethyl (1R,2R,4S)-2-ethyl-2,4,5,7-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate;
Aklavinone
ChEMBL
DrugBank
ZINCZINC000004654750
PDB chain7pga 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

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PDB7pga Evolution-inspired engineering of anthracycline methyltransferases.
Resolution2.77 Å
Binding residue
(original residue number in PDB)		W106 F156 M160 F253 F297 L300 L301 R304 M305 L344
Binding residue
(residue number reindexed from 1)		W101 F151 M155 F245 F284 L287 L288 R291 M292 L329
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:7pga, PDBe:7pga, PDBj:7pga
PDBsum7pga
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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