Structure of PDB 7phf Chain C Binding Site BS01

Receptor Information
>7phf Chain C (length=328) 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
VRILTRCAEALEPGGRILIHEDRFFSTLLDLRMLVFLGGALRTREKWDGL
AASAGLVVEEVRGPLVPLDSCLLVLAPA
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 chain7phf Chain C Residue 401 [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)		Y143 R153 F156 R163 F168 G187 E210 M211 G236 D237 F238 S252 F253
Binding residue
(residue number reindexed from 1)		Y130 R140 F143 R150 F155 G174 E197 M198 G223 D224 F225 S239 F240
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: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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