Structure of PDB 7oy1 Chain A Binding Site BS01

Receptor Information
>7oy1 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]
IDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRPE
ALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQAV
ARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLMATA
VDEAPAAAYDWTNVRHVLDVGGGNGGFAAAIARRAPHVSATVLEMAGTVD
TARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHDAVRI
LTRCAEALEPGGRILIHERADVADRFFSTLLDLRMLVFLGGALRTREKWD
GLAASAGLVVEEVRGPLVSPNVPLDSSLLVLAPA
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain7oy1 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oy1 Evolution-inspired engineering of anthracycline methyltransferases.
Resolution2.39 Å
Binding residue
(original residue number in PDB)		Y143 R153 G187 G188 E210 M211 G236 D237 F238 S252
Binding residue
(residue number reindexed from 1)		Y130 R140 G171 G172 E194 M195 G220 D221 F222 S236
Annotation score5
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:7oy1, PDBe:7oy1, PDBj:7oy1
PDBsum7oy1
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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