Structure of PDB 5w7m Chain A Binding Site BS01

Receptor Information
>5w7m Chain A (length=273) Species: 500485 (Penicillium rubens Wisconsin 54-1255) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILDTYMVAEKITRYYTQDLIQLSGLSESSLTPLVILDLACGTGVVSDALH
DMLNFQPKGNWELTCGDISTELTGHVKQKILERGWENSIAKVVDAQNTEL
PTGHYTHVFAALAFTSFPDTYAAMKEVMRILQPGGTLTISTWQRTEWLAV
VEAAVAIIPADLPFPTTKEFMSCMNPGWDSEDYVHSRFEEAGFHSVQVTT
ISKQFETSVEDLYKIAQPVIPIIVSKWWNQEQRDKYENDILPALQRHLNE
TYGENGLVPQEWTAVFATGQKGS
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 chain5w7m Chain A 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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PDB5w7m Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T27 A54 C55 G56 V59 D82 I83 V108 D109 A110 A126 L127 F132
Binding residue
(residue number reindexed from 1)		T12 A39 C40 G41 V44 D67 I68 V93 D94 A95 A111 L112 F117
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0016787 hydrolase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5w7m, PDBe:5w7m, PDBj:5w7m
PDBsum5w7m
PubMed30141817
UniProtB6HJU2|ROQN_PENRW Glandicoline B O-methyltransferase roqN (Gene Name=roqN)

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