Structure of PDB 3epm Chain A Binding Site BS02

Receptor Information
>3epm Chain A (length=515) Species: 155892 (Caulobacter vibrioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TISTGPIPGSRKVYQAGELFPELRVPFREVAVHPSANEPPVTIYDPSGPY
SDPAIQIDIEKGLPRTREALVVARGDVEEVADPRQAPEFPDTGRKIYRAK
PGKLVTQLEYARAGIITAEMEYVAIRENLRREQDRPCVRDGEDFGASIPD
FVTPEFVRQEIARGRAIIPANINHGELEPMAIGRNFLVKINANIGNTVAD
EVDKLVWATRWGADTVMDLSTGRNIHNIRDWIIRNSSVPIGTVPIYQALE
KVNGVAEDLNWEVFRDTLIEQCEQGVDYFTIHAGVRLPFIPMTAKRVTGI
VSRGGSIMAKWCLAHHKENFLYERFDEICEIMRAYDVSFSLGDGLRPGST
ADANDEAQFSELRTLGELTKVAWKHGVQVMIEGPGHVAMHKIKANMDEQL
KHCHEAPFYTLGPLTTDIAPGYDHITSAIGAAMIGWFGTAMLCYVTPKEH
LGLPDRDDVKTGVITYKLAAHAADLAKGHPGAAMWDDAISRARFEFRWED
QFNLGLDPETARKFH
Ligand information
Ligand IDHMH
InChIInChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
InChIKeyVUTBELPREDJDDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c(N)c(cnc1C)CO
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CO
CACTVS 3.341Cc1ncc(CO)c(N)n1
FormulaC6 H9 N3 O
Name4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE
ChEMBLCHEMBL1233354
DrugBankDB02022
ZINCZINC000000895559
PDB chain3epm Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3epm Reconstitution of ThiC in thiamine pyrimidine biosynthesis expands the radical SAM superfamily
Resolution2.793 Å
Binding residue
(original residue number in PDB)		H313 S333 R334
Binding residue
(residue number reindexed from 1)		H282 S302 R303
Annotation score2
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:3epm, PDBe:3epm, PDBj:3epm
PDBsum3epm
PubMed18953358
UniProtQ9A6Q5|THIC_CAUVC Phosphomethylpyrimidine synthase (Gene Name=thiC)

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