Structure of PDB 5w7s Chain A Binding Site BS02

Receptor Information
>5w7s Chain A (length=394) Species: 69781 (Penicillium oxalicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQKIAVQKDVDEVVAAAQRFLHGSGDEAKVDLQKKASNLVQTIRGPIPAA
LSSMEDIVKVASLRTLFEAGVFHAMPKGGASMTASEISAQTGLDKGILIR
LMRAVTPLGPFHEVGEEEYAHTPFSEAYLTADIAGCFPVMSNFIFGPVLQ
ICDFLRQNNWKDAITTRNNPFTLAHNCPGETMFEHLYKNSKNVAPVTKAE
AADVDQIAMDLYPWEERLSDAKGSNATLVDIAGSHGNGTRAIMALAPKLN
GCRFIVQDLEPVIGEHSQALRAEGIEPQVYDFLKQEQPVHGASIYYFRRV
FHDWPDLPEGKKILDNTRAAMSREHSRILIHDIIVPEIGATMSHAWQDLS
LMAIGGMERTEKDFARLLDIAGLALVKVWRKPGDMMGIIEARLK
Ligand information
Ligand IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain5w7s Chain A Residue 502 [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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PDB5w7s Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway.
Resolution2.948 Å
Binding residue
(original residue number in PDB)		F194 E211 A243 S245 H246 D269 L270 D292 F293 R309 R310
Binding residue
(residue number reindexed from 1)		F183 E200 A232 S234 H235 D258 L259 D281 F282 R298 R299
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0008171 O-methyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5w7s, PDBe:5w7s, PDBj:5w7s
PDBsum5w7s
PubMed30141817
UniProtA0A1B2TT09

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