Structure of PDB 6neg Chain A Binding Site BS01

Receptor Information
>6neg Chain A (length=345) Species: 150095 (Thalictrum flavum subsp. glaucum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNYLSGLGLSRLICLPMALRAAIELNVFEIIFQAGPEAQLSPAEIVAKIP
TKNPNAAIALDRILRMLGASSILSVTTMKDGRVYGLTEESRCLVADKNGV
SVVPMLLFTSDKAVVESFYNIKDVVLEEGVIPFDRTHGMDFFAYAGKEQS
VNKSFNQAMGAGSTIAFDEVFKVYKGFHDLKELVDVGGGIGTSLSNIISK
YPHIKGINFELPHVIADAPNYPGVEHIAGNMFEGVPNAQNILLKWVLHDW
DDERSIKILQNCWKALPEGGTVIVVEFVLPQILGNNAESFNALTPDLLMM
TLNPGGKERTTTEFDGLAKAAGFAETKFFPISQGLHVMEFHKATA
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 chain6neg Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6neg Structural and functional characterization of the scoulerine 9-O methyltransferase from Thalictrum flavum.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		F148 F161 M165 S169 G193 E216 L217 N236 M237 K250 W251
Binding residue
(residue number reindexed from 1)		F142 F155 M159 S163 G187 E210 L211 N230 M231 K244 W245
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.117: (S)-scoulerine 9-O-methyltransferase.
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0030777 (S)-scoulerine 9-O-methyltransferase activity
GO:0046983 protein dimerization activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6neg, PDBe:6neg, PDBj:6neg
PDBsum6neg
PubMed
UniProtQ5C9L2

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