Structure of PDB 3hrd Chain B Binding Site BS02

Receptor Information
>3hrd Chain B (length=330) Species: 1528 (Eubacterium barkeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKRGKGVGSMWYGIGNTGLPNPAAAFVEIHGDGSANVMFGAADIGQGSG
TAMAQIAAEELGLDYEKIHVTWGDTMVTPDGGATSASRQTLITGNAVILA
CRQAKETLAKTAAEKLDCAPEELSFRDNTVFITADPERSMTYGELMAAMK
AAGRMAVGAGSYNPNTTGLAPENMSGIPFEVYSYATTIAEVEVDTETGEV
DVLKVVSAHDVGTPINRSMVEGQIEGGVTMGQGFVLMEEIEVNTKNGAIK
NPSMSKYIIPSNRDVPEIHSILVESEGGPGPFGAKGVGEPALIPMIPAVV
AAIEDALGTRFTHTPIMPKDIVAAVKAQEK
Ligand information
Ligand IDNIO
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKeyPVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cccnc1
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)O
CACTVS 3.341OC(=O)c1cccnc1
FormulaC6 H5 N O2
NameNICOTINIC ACID
ChEMBLCHEMBL573
DrugBankDB00627
ZINCZINC000000001795
PDB chain3hrd Chain B Residue 5661 [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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PDB3hrd The Mo-Se active site of nicotinate dehydrogenase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N17 T18
Binding residue
(residue number reindexed from 1)		N17 T18
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E289 P290
Catalytic site (residue number reindexed from 1) E289 P290
Enzyme Commision number 1.17.1.5: nicotinate dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050138 nicotinate dehydrogenase activity
Biological Process
GO:1901848 nicotinate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3hrd, PDBe:3hrd, PDBj:3hrd
PDBsum3hrd
PubMed19549881
UniProtQ0QLF1|NDMMS_EUBBA Nicotinate dehydrogenase medium molybdopterin subunit (Gene Name=ndhM)

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