Structure of PDB 8pb8 Chain A Binding Site BS01

Receptor Information
>8pb8 Chain A (length=311) Species: 181762 (Psilocybe cubensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMASENLYFQGMHIRNPYRTPIDYQALSEAFPPLKPFVSVNADGTSSVD
LTIPEAQRAFTAALLHRDFGLTMTIPEDRLCPTVPNRLNYVLWIEDIFNY
TNKTLGLSDDRPIKGVDIGTGASAIYPMLACARFKAWSMVGTEVERKCID
TARLNVVANNLQDRLSILETSIDGPILVPIFEATEEYEYEFTMCNPPFYD
GAADMQTSDAPHSGTVIEMSTEGGESAFVAQMVRESLKLRTRCRWYTSNL
GKLKSLKEIVGLLKELEISNYAINEYVQGSTRRYAVAWSFTDIQLPEELS
RPSNPELSSLF
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 chain8pb8 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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PDB8pb8 Methyl transfer in psilocybin biosynthesis
Resolution2.531 Å
Binding residue
(original residue number in PDB)		R75 G107 E131 V132 N183 E216 F226
Binding residue
(residue number reindexed from 1)		R87 G119 E143 V144 N195 E218 F228
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:8pb8, PDBe:8pb8, PDBj:8pb8
PDBsum8pb8
PubMed38548735
UniProtP0DPA9|PSIM_PSICU Psilocybin synthase (Gene Name=psiM)

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