Structure of PDB 8pb6 Chain A Binding Site BS02

Receptor Information
>8pb6 Chain A (length=320) Species: 181762 (Psilocybe cubensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMASENLYFQGMHIRNPYRTPIDYQALSEAFPPLKPFVSVNADGTSSVDL
TIPEAQRAFTAALLHRDFGLTMTIPEDRLCPTVPNRLNYVLWIEDIFNYT
NKTLGLSDDRPIKGVDIGTGASAIYPMLACARFKAWSMVGTEVERKCIDT
ARLNVVANNLQDRLSILETSIDGPILVPIFEATEEYEYEFTMCNPPFYDG
AADMQTSDAAKGFGFGVGAPHSGTVIEMSTEGGESAFVAQMVRESLKLRT
RCRWYTSNLGKLKSLKEIVGLLKELEISNYAINEYVQGSTRRYAVAWSFT
DIQLPEELSRPSNPELSSLF
Ligand information
Ligand IDXPN
InChIInChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)
InChIKeyWTPBXXCVZZZXKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNCCc1c[nH]c2cccc(O[P](O)(O)=O)c12
OpenEye OEToolkits 2.0.7CNCCc1c[nH]c2c1c(ccc2)OP(=O)(O)O
FormulaC11 H15 N2 O4 P
NameBaeocystin;
[3-[2-(methylamino)ethyl]-1~{H}-indol-4-yl] dihydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain8pb6 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pb6 Methyl transfer in psilocybin biosynthesis
Resolution0.93 Å
Binding residue
(original residue number in PDB)		R75 N183 P184 F186 A199 F202 G203 H210 M217 R281
Binding residue
(residue number reindexed from 1)		R86 N194 P195 F197 A210 F213 G214 H221 M228 R292
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0008168 methyltransferase activity
GO:0052907 23S rRNA (adenine(1618)-N(6))-methyltransferase activity
GO:0140381 4-hydroxytryptamine 4-phosphate methyltransferase activity
Biological Process
GO:0032259 methylation
GO:0070475 rRNA base methylation
GO:0140380 psilocybin biosynthetic process
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8pb6, PDBe:8pb6, PDBj:8pb6
PDBsum8pb6
PubMed38548735
UniProtP0DPA9|PSIM_PSICU Psilocybin synthase (Gene Name=psiM)

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