Structure of PDB 7owb Chain A Binding Site BS02

Receptor Information
>7owb Chain A (length=333) Species: 1950,2202516 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRP
EALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQA
VARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLLAC
DQDVAFDAPAAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATVLEMA
GTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHD
AVRILTRCAEALEPGGRILIHERAETADLHFSLLDLRMLVFLGGALRTRE
KWDGLAASAGLVVEEVRQLTIPYDLSLLVLAPA
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 chain7owb Chain A 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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PDB7owb Evolution-inspired engineering of anthracycline methyltransferases.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y143 R153 L160 G187 E210 M211 D237 F238 S252
Binding residue
(residue number reindexed from 1)		Y131 R141 L148 G175 E198 M199 D225 F226 S240
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:7owb, PDBe:7owb, PDBj:7owb
PDBsum7owb
PubMed36874276
UniProtA0A2V2Q0Q4;
Q06528|DNRK_STRPE Carminomycin 4-O-methyltransferase DnrK (Gene Name=dnrK)

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