Structure of PDB 8ai1 Chain A Binding Site BS03

Receptor Information
>8ai1 Chain A (length=317) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYNKTVSINLDSRCNASCDHCCFSSSPTSTTRMEKEYIRELVTEFAKNKT
IQVISFTGGEVFLDYKFLKELMEIIKPYEKQITLISNGFWGLSKKKVQEY
FHDMNSLNVIALTISYDEYHAPFVKSSSIKNILEHSRKYPDIDISLNMAV
TKDKMSNHILEELGDSILGVKITKFPMISVGAAKTRIKQENIHKFYSLED
EDSLHCPGYDIVYHHDGEIYPCCSPAIFETKITLREEYNQSFERTVEKLN
SNLLLFILRKEGFKWFLNILKENNKIEEFDIPYEFSSICGVCGSLFNSAE
KINYFYPYMEKYYNENF
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 chain8ai1 Chain A 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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PDB8ai1 Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H20 C21 C22 G58 G59 I85 S115 H120 I178
Binding residue
(residue number reindexed from 1)		H20 C21 C22 G58 G59 I85 S115 H120 I178
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:8ai1, PDBe:8ai1, PDBj:8ai1
PDBsum8ai1
PubMed38158457
UniProtQ45595|YYDG_BACSU Putative peptide biosynthesis protein YydG (Gene Name=yydG)

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