Structure of PDB 8pb3 Chain B Binding Site BS01

Receptor Information
>8pb3 Chain B (length=310) Species: 181762 (Psilocybe cubensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMHIRNPYRTPIDYQALSEAFPPLKPFVSVNADGTSSVDLTIPEAQRAFT
AALLHRDFGLTMTIPEDRLCPTVPNRLNYVLWIEDIFNYTNKTLGLSDDR
PIKGVDIGTGASAIYPMLACARFKAWSMVGTEVERKCIDTARLNVVANNL
QDRLSILETSIDGPILVPIFEATEEYEYEFTMCNPPFYDGAADMQTSDAA
KGFGFGVGAPHSGTVIEMSTEGGESAFVAQMVRESLKLRTRCRWYTSNLG
KLKSLKEIVGLLKELEISNYAINEYVQGSTRRYAVAWSFTDIQLPEELSR
PSNPELSSLF
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 chain8pb3 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pb3 Methyl transfer in psilocybin biosynthesis
Resolution1.18 Å
Binding residue
(original residue number in PDB)		L68 R75 G107 T108 E131 V132 T158 N183 P185 E216 F226
Binding residue
(residue number reindexed from 1)		L69 R76 G108 T109 E132 V133 T159 N184 P186 E217 F227
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:8pb3, PDBe:8pb3, PDBj:8pb3
PDBsum8pb3
PubMed38548735
UniProtP0DPA9|PSIM_PSICU Psilocybin synthase (Gene Name=psiM)

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