Structure of PDB 8pb5 Chain A Binding Site BS02

Receptor Information

>8pb5 Chain A (length=320) Species: 181762 (Psilocybe cubensis)

HMASENLYFQGMHIRNPYRTPIDYQALSEAFPPLKPFVSVNADGTSSVDL
TIPEAQRAFTAALLHRDFGLTMTIPEDRLCPTVPNRLNYVLWIEDIFNYT
NKTLGLSDDRPIKGVDIGTGASAIYPMLACARFKAWSMVGTEVERKCIDT
ARLNVVANNLQDRLSILETSIDGPILVPIFEATEEYEYEFTMCNPPFYDG
AADMQTSDAAKGFGFGVGAPHSGTVIEMSTEGGESAFVAQMVRESLKLRT
RCRWYTSNLGKLKSLKEIVGLLKELEISNYAINEYVQGSTRRYAVAWSFT
DIQLPEELSRPSNPELSSLF

Ligand information

• Ligand ID: XP6
• InChI: InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)
• InChIKey: IKQGYCWFBVEAKF-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc2c(c(c1)OP(=O)(O)O)c(c[nH]2)CCN
  CACTVS 3.385: NCCc1c[nH]c2cccc(O[P](O)(O)=O)c12
• Formula: C10 H13 N2 O4 P
• Name: Norbaeocystin;
  [3-(2-azanylethyl)-1~{H}-indol-4-yl] dihydrogen phosphate
• PDB chain: 8pb5 Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8pb5 Methyl transfer in psilocybin biosynthesis
• Resolution: 0.89 Å
• Binding residue (original residue number in PDB): R75 N183 P184 F186 Y187 A199 F202 G203 H210 M217 R281
• Binding residue (residue number reindexed from 1): R86 N194 P195 F197 Y198 A210 F213 G214 H221 M228 R292
• Annotation score: 5

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

External links

• PDB: RCSB:8pb5, PDBe:8pb5, PDBj:8pb5
• PDBsum: 8pb5
• PubMed: 38548735
• UniProt: P0DPA9|PSIM_PSICU Psilocybin synthase (Gene Name=psiM)