Structure of PDB 8pb5 Chain A Binding Site BS01

Receptor Information
>8pb5 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 IDSFG
InChIInChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
InChIKeyLMXOHSDXUQEUSF-YECHIGJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CC(CCC(C(=O)O)N)N)O)O)N
CACTVS 3.370N[CH](CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
CACTVS 3.370N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(O)C(N)CCC(N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H23 N7 O5
NameSINEFUNGIN;
ADENOSYL-ORNITHINE
ChEMBLCHEMBL1214186
DrugBankDB01910
ZINCZINC000004217451
PDB chain8pb5 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pb5 Methyl transfer in psilocybin biosynthesis
Resolution0.89 Å
Binding residue
(original residue number in PDB)		L68 R75 G107 T108 E131 V132 T158 N183 I215 E216 F226
Binding residue
(residue number reindexed from 1)		L79 R86 G118 T119 E142 V143 T169 N194 I226 E227 F237
Annotation score3
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:8pb5, PDBe:8pb5, PDBj:8pb5
PDBsum8pb5
PubMed38548735
UniProtP0DPA9|PSIM_PSICU Psilocybin synthase (Gene Name=psiM)

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