Structure of PDB 7pg7 Chain D Binding Site BS01

Receptor Information
>7pg7 Chain D (length=329) Species: 83656 (Streptomyces tsukubensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRQHVDALVRMSNLVTPMALRVAATLRLVDHLRAGATSADALADATGADA
DALARLMRHLAAAGVLEEPEPGHYAPTGLGDLLADDHPSRQRSWLDLDQA
VGRADLTFLGLREAVRTGRPQYEARYGKPFWTDLSEDDGLGASFDALMTT
AFAAPVAAYDWTRARHVLDVGGAPGGLLTAILRAAPEAHGTLLDLPGAAA
RTRERIAANGMDERIDVVGGDFFDELPVTADVVVLSFTLLNWSDPDALRI
LGRCRDALRPGGRIVLLERAESDLYFSVLDMRMLVFLGGRVRTDREWADL
AAAAGLDIVGKTGPLVVPLDSCLWELAPR
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 chain7pg7 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pg7 Evolution-inspired engineering of anthracycline methyltransferases.
Resolution1.51 Å
Binding residue
(original residue number in PDB)		W152 G196 A198 D219 L220 D246 F247 S261
Binding residue
(residue number reindexed from 1)		W131 G171 A173 D194 L195 D221 F222 S236
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7pg7, PDBe:7pg7, PDBj:7pg7
PDBsum7pg7
PubMed36874276
UniProtI2N5E8

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