Structure of PDB 7phf Chain D Binding Site BS03

Receptor Information
>7phf Chain D (length=330) Species: 1924,1950,1114943 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRPE
ALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQAV
ARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLMTTR
EDTAFAAPAAAYDWTNVRHVLDVGGGNGGFAAAIARRAPHVSATVLEMAG
TVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHDA
VRILTRCAEALEPGGRILIHERADGADRFFSTLLDLRMLVFLGGALRTRE
KWDGLAASAGLVVEEVRLPLDSCLLVLAPA
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 chain7phf Chain D 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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PDB7phf Evolution-inspired engineering of anthracycline methyltransferases.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		W106 F156 M160 R163 F253 N257 L302 L303 R306 M307 L346
Binding residue
(residue number reindexed from 1)		W93 F143 M147 R150 F240 N244 L283 L284 R287 M288 L320
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:7phf, PDBe:7phf, PDBj:7phf
PDBsum7phf
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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