Structure of PDB 5w7s Chain A Binding Site BS01

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 ID9Z1
InChIInChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
InChIKeyJTJJJLSLKZFEPJ-ZAYCRUKZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C
ACDLabs 12.01CC(C)(C35C2(NC(\C(=C/c1cncn1)N2C(C(=C3)O)=O)=O)N(c4ccccc45)OC)/C=C
OpenEye OEToolkits 2.0.6CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c5c2cccc5)OC)O
OpenEye OEToolkits 2.0.6CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\c4c[nH]cn4)N(c5c2cccc5)OC)O
CACTVS 3.385CON1c2ccccc2[C]3(C=C(O)C(=O)N4C(=Cc5c[nH]cn5)C(=O)N[C]134)C(C)(C)C=C
FormulaC23 H23 N5 O4
Name(3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione;
Meleagrin
ChEMBLCHEMBL4746496
DrugBank
ZINCZINC000100152645
PDB chain5w7s Chain A Residue 501 [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)		A210 E211 A213 V215 R310 H313 D314 W357 L362
Binding residue
(residue number reindexed from 1)		A199 E200 A202 V204 R299 H302 D303 W346 L351
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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