Structure of PDB 8ai2 Chain B Binding Site BS04

Receptor Information
>8ai2 Chain B (length=323) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGHMYNKTVSINLDSRCNASCDHCCFSSSPTSTTRMEKEYIRELVTE
FAKNKTIQVISFTGGEVFLDYKFLKELMEIIKPYEKQITLISNGFWGLSK
KKVQEYFHDMNSLNVIALTISYDEYHAPFVKSSSIKNILEHSRKYPDIDI
SLNMAVTKDKMSNHILEELGDSILGVKITKFPMISVGAAKTRIKQENIHK
FYSLEDEDSLHCPGYDIVYHHDGEIYPCCSPAIFETKITLREEYNQSFER
TVEKLNSNLLLFILRKEGFKWFLNILKENNKIEEFDIPYEFSSICGVCGS
LFNSAEKINYFYPYMEKYYNENF
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 chain8ai2 Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ai2 Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Resolution2.393 Å
Binding residue
(original residue number in PDB)		H20 C22 G58 G59 I85 S115 H120 F175 I178
Binding residue
(residue number reindexed from 1)		H26 C28 G64 G65 I91 S121 H126 F181 I184
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:8ai2, PDBe:8ai2, PDBj:8ai2
PDBsum8ai2
PubMed38158457
UniProtQ45595|YYDG_BACSU Putative peptide biosynthesis protein YydG (Gene Name=yydG)

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