Structure of PDB 7phd Chain A Binding Site BS02

Receptor Information
>7phd Chain A (length=313) Species: 1950,1114943 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRPEALL
RLIRHLVAIGLLEEFVPTEVGELLADDHPAAQRAWHDLTQAVARADISFT
RLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLLACDQDVAFDAP
AAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATVLEMAGTVDTARSY
LKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHDAVRILTRCA
EALEPGGRILIHESDFSVLDLRMLVFLGGALRTREKWDGLAASAGLVVEE
VRQLLSLLVLAPA
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 chain7phd Chain A Residue 406 [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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PDB7phd Evolution-inspired engineering of anthracycline methyltransferases.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		W106 F156 L160 D163 F253 V302 L303 R306 M307 F310
Binding residue
(residue number reindexed from 1)		W85 F135 L139 D142 F232 V268 L269 R272 M273 F276
Annotation score2
Enzymatic activity
Enzyme Commision number 2.1.1.292: carminomycin 4-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7phd, PDBe:7phd, PDBj:7phd
PDBsum7phd
PubMed36874276
UniProtI2N5E8;
Q06528|DNRK_STRPE Carminomycin 4-O-methyltransferase DnrK (Gene Name=dnrK)

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