Structure of PDB 8xte Chain D Binding Site BS01

Receptor Information
>8xte Chain D (length=395) Species: 5074 (Penicillium brevicompactum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASPASIIQELASAAKQYENNESGAREALIAQSRALIASLEVPSEFIQHTF
WSQPALSAIVRLATDVNLFQYLKDAQEEGLNAEALASKTGMDVSLFARLA
RHLVAMNVITSRNGVFYGTALSNGLAAENYQQSIRFCHDVSRPSFGAFPS
FFKGNGYKTPALGTTDGPFQSAHKVDISFPQWLVGNPPYLQYFNSYMSAY
RAGKPNWCDNGFYPVADRLLNGFDASVSDVLLVDVGGGRGHDIATFGSQF
SPLPGRLVLQDREQVINSIPADESRQFEATTHDIFTTQPVKHARAYYMHS
VPHGFGDEDAVKIMANLVPALAKGYSRVLLNEIVVDEERPVMSATNMDLI
MLAHMGAKERTEADWRSILTRAGLKVVNIYSYPGVAESLIEAELA
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 chain8xte Chain D Residue 401 [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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PDB8xte Structural basis for substrate flexibility of the O-methyltransferase MpaG' involved in mycophenolic acid biosynthesis.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		M200 Y203 G239 H244 D264 R265 H285 D286 I287 H302 S303
Binding residue
(residue number reindexed from 1)		M197 Y200 G236 H241 D261 R262 H282 D283 I284 H299 S300
Annotation score5
External links
PDB RCSB:8xte, PDBe:8xte, PDBj:8xte
PDBsum8xte
PubMed39150221
UniProtA0A0B5L781|MPAG2_PENBR O-methyltransferase mpaG' (Gene Name=mpaG')

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