Structure of PDB 4s26 Chain B Binding Site BS03

Receptor Information
>4s26 Chain B (length=512) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIPSFEECFPKSTKEHKEVVHEESGHVLKVPFRRVHLSGGEPAFDNYDTS
GPQNVNAHIGLAKLRKEWIDRREKLGTPRYTQMYYAKQGIITEEMLYCAT
REKLDPEFVRSEVARGRAIIPSNKKHLELEPMIVGRKFLVKVNANIGNSA
VASSIEEEVYKVQWATMWGADTIMDLSTGRHIHETREWILRNSAVPVGTV
PIYQALEKVDGIAENLNWEVFRETLIEQAEQGVDYFTIHAGVLLRYIPLT
AKRLTGIVSRGGSIHAKWCLAYHKENFAYEHWDDILDICNQYDVALSIGD
GLRPGSIYDANDTAQFAELLTQGELTRRAWEKDVQVMNEGPGHVPMHKIP
ENMQKQLEWCNEAPFYTLGPLTTDIAPGYDHITSAIGAANIGALGTALLC
YVTPKEHLGLPNRDDVKAGVIAYKIAAHAADLAKQHPHAQAWDDALSKAR
FEFRWMDQFALSLDPMTAMSFHDETLPADGAKVAHFCSMCGPKFCSMKIT
EDIRKYAEENGY
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 chain4s26 Chain B Residue 704 [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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PDB4s26 Non-canonical active site architecture of the radical SAM thiamin pyrimidine synthase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		N228 I229 G230 L259 V341 R343 R386 H426 E489 H490 L493 P494
Binding residue
(residue number reindexed from 1)		N145 I146 G147 L176 V258 R260 R303 H343 E406 H407 L410 P411
Annotation score3
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
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Biological Process
External links
PDB RCSB:4s26, PDBe:4s26, PDBj:4s26
PDBsum4s26
PubMed25813242
UniProtO82392|THIC_ARATH Phosphomethylpyrimidine synthase, chloroplastic (Gene Name=THIC)

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