Structure of PDB 4s25 Chain A Binding Site BS01

Receptor Information
>4s25 Chain A (length=513) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPDFQPIPSFEECFPKSTKEHKEVVHEESGHVLKVPFRRVHLSGGEPAFD
NYDTSGPQNVNAHIGLAKLRKEWIDRREKLGTPRYTQMYYAKQGIITEEM
LYCATREKLDPEFVRSEVARGRAIIPSNKKHLELEPMIVGRKFLVKVNAN
IGNSAVASSIEEEVYKVQWATMWGADTIMDLSTGRHIHETREWILRNSAV
PVGTVPIYQALEKVDGIAENLNWEVFRETLIEQAEQGVDYFTIHAGVLLR
YIPLTAKRLTGIVSRGGSIHAKWCLAYHKENFAYEHWDDILDICNQYDVA
LSIGDGLRPGSIYDANDTAQFAELLTQGELTRRAWEKDVQVMNEGPGHVP
MHKIPENMQKQLEWCNEAPFYTLGPLTTDIAPGYDHITSAIGAANIGALG
TALLCYVTPKEHLGLPNRDDVKAGVIAYKIAAHAADLAKQHPHAQAWDDA
LSKARFEFRWMDQFALSLDPMTAMSFHDETLPADGAKVAHFCSMCGPKFC
SMKITEDIRKYAE
Ligand information
Ligand IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain4s25 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4s25 Non-canonical active site architecture of the radical SAM thiamin pyrimidine synthase.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		W538 C570 M572 C573 C578 S579 M580
Binding residue
(residue number reindexed from 1)		W460 C492 M494 C495 C500 S501 M502
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.99.17: phosphomethylpyrimidine synthase.
Gene Ontology
Molecular Function
GO:0016830 carbon-carbon lyase activity
GO:0051536 iron-sulfur cluster binding
Biological Process
GO:0009228 thiamine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4s25, PDBe:4s25, PDBj:4s25
PDBsum4s25
PubMed25813242
UniProtO82392|THIC_ARATH Phosphomethylpyrimidine synthase, chloroplastic (Gene Name=THIC)

[Back to BioLiP]