Structure of PDB 4s2a Chain A Binding Site BS01

Receptor Information
>4s2a Chain A (length=594) Species: 190650 (Caulobacter vibrioides CB15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STGPIPGSRKVYQAGELFPELRVPFREVAVHPSANEPPVTIYDPSGPYSD
PAIQIDIEKGLPRTREALVVARGDVEEVADPRQVKPEDNGFAQGKHLAPE
FPDTGRKIYRAKPGKLVTQLEYARAGIITAEMEYVAIRENLRREQDRPCV
RDGEDFGASIPDFVTPEFVRQEIARGRAIIPANINHGELEPMAIGRNFLV
KINANIGNSTVADEVDKLVWATRWGADTVMDLSTGRNIHNIRDWIIRNSS
VPIGTVPIYQALEKVNGVAEDLNWEVFRDTLIEQCEQGVDYFTIHAGVRL
PFIPMTAKRVTGIVSRGGSIMAKWCLAHHKENFLYERFDEICEIMRAYDV
SFSLGDGLRPGSTADANDEAQFSELRTLGELTKVAWKHGVQVMIEGPGHV
AMHKIKANMDEQLKHCHEAPFYTLGPLTTDIAPGYDHITSAIGAAMIGWF
GTAMLCYVTPKEHLGLPDRDDVKTGVITYKLAAHAADLAKGHPGAAMWDD
AISRARFEFRWEDQFNLGLDPETARKFHDETLPKEAHKTAHFCSMCGPKF
CSMKISQEVRDFAAGKAPNSAELGMAEMSEKFREQGSEIYLKTE
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 chain4s2a Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4s2a Non-canonical active site architecture of the radical SAM thiamin pyrimidine synthase.
Resolution2.93 Å
Binding residue
(original residue number in PDB)		F560 C561 C564 F568 C569
Binding residue
(residue number reindexed from 1)		F542 C543 C546 F550 C551
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.99.17: phosphomethylpyrimidine synthase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016830 carbon-carbon lyase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0070284 4-amino-5-hydroxymethyl-2-methylpyrimidine phosphate synthase activity
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4s2a, PDBe:4s2a, PDBj:4s2a
PDBsum4s2a
PubMed25813242
UniProtQ9A6Q5|THIC_CAUVC Phosphomethylpyrimidine synthase (Gene Name=thiC)

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