Structure of PDB 3epm Chain A Binding Site BS01

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 IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain3epm Chain A Residue 613 [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)		H417 H481
Binding residue
(residue number reindexed from 1)		H386 H450
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:3epm, PDBe:3epm, PDBj:3epm
PDBsum3epm
PubMed18953358
UniProtQ9A6Q5|THIC_CAUVC Phosphomethylpyrimidine synthase (Gene Name=thiC)

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