Structure of PDB 7phd Chain A Binding Site BS01

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 IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain7phd Chain A Residue 405 [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)		Y143 R153 F156 L160 F168 G187 E210 M211 G236 D237 F238 S252 F253
Binding residue
(residue number reindexed from 1)		Y122 R132 F135 L139 F147 G166 E189 M190 G215 D216 F217 S231 F232
Annotation score5
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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