Structure of PDB 8uke Chain B Binding Site BS01

Receptor Information
>8uke Chain B (length=231) Species: 1540222 (Narcissus aff. pseudonarcissus MK-2014) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLVHKNILHSEDLLKYILETSAYPREHPQLKELREVTEKHEWSSMLVPAD
EGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDGKITAIDVNKSY
YEIGLPFIQKAGVEHKINFIESEALPVLDQMLEEMKEEDLYDYAFVDADK
SNYANYHERLVKLVRIGGAILYDNTLWYGSVAYPEYPGLHPEEEVARLSF
RNLNTFLAADPRVEISQVSIGDGVTICRRLY
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 chain8uke Chain B Residue 301 [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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PDB8uke Biosensor and machine learning-aided engineering of an amaryllidaceae enzyme.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		M53 L54 V55 G79 V80 Y81 S85 D103 V104 E131 A132 D155 A156 D157
Binding residue
(residue number reindexed from 1)		M45 L46 V47 G71 V72 Y73 S77 D95 V96 E123 A124 D147 A148 D149
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.336: norbelladine O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0009820 alkaloid metabolic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8uke, PDBe:8uke, PDBj:8uke
PDBsum8uke
PubMed38453941
UniProtA0A077EWA5|NOMT_NARAP Norbelladine 4'-O-methyltransferase (Gene Name=N4OMT)

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