Structure of PDB 5w7r Chain A Binding Site BS02

Receptor Information
>5w7r Chain A (length=396) Species: 69781 (Penicillium oxalicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AQKIAVQKDVDEVVAAAQRFLHGSGNSDEAKVDLQKKASNLVQTIRGPIP
AALSSMEDIVKVASLRTLFEAGVFHAMPKGGASMTASEISAQTGLDKGIL
IRLMRAVTPLGPFHEVGEEEYAHTPFSEAYLTADIAGCFPVMSNFIFGPV
LQICDFLRQNNWKDAITTRNNPFTLAHNCPGETMFEHLYKNSKNVAPVTK
AEAADVDQIAMDLYPWEERLSDAKGSNATLVDIAGSHGNGTRAIMALAPK
LNGCRFIVQDLEPVIGEHSQALRAEGIEPQVYDFLKQEQPVHGASIYYFR
RVFHDWPDLPEGKKILDNTRAAMSREHSRILIHDIIVPEIGATMSHAWQD
LSLMAIGGMERTEKDFARLLDIAGLALVKVWRKPGDMMGIIEARLK
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 chain5w7r 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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PDB5w7r Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway.
Resolution2.497 Å
Binding residue
(original residue number in PDB)		F194 Y198 E211 A243 S245 H246 D269 L270 D292 F293 R309 R310
Binding residue
(residue number reindexed from 1)		F185 Y189 E202 A234 S236 H237 D260 L261 D283 F284 R300 R301
Annotation score4
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:5w7r, PDBe:5w7r, PDBj:5w7r
PDBsum5w7r
PubMed30141817
UniProtA0A1B2TT09

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