Structure of PDB 9bul Chain A Binding Site BS02

Receptor Information
>9bul Chain A (length=168) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRQERLKSIVRILERSKEPVSGAQLAEELSVSRQVIVQDIAYLRSLGYNI
VATPRGYVLAGGKSGVSRLVAVKHAPEEIKEELLCVVRNGGRIVDVIVEH
PVYGEIRGIIDVSSEEEVLKFVNLMEMAKTEPLLTLSGGVHLHTIEAPDE
ETMERIMRELKKKGFLIE
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 chain9bul Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9bul The structure of NiaR from Thermotoga maritima bound to nicotinic acid
Resolution2.1 Å
Binding residue
(original residue number in PDB)		I84 E87 F126 P137 L138 L139 H148
Binding residue
(residue number reindexed from 1)		I79 E82 F121 P132 L133 L134 H143
Annotation score4
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:9bul, PDBe:9bul, PDBj:9bul
PDBsum9bul
PubMed
UniProtQ9X1T8|NIAR_THEMA Probable transcription repressor NiaR (Gene Name=niaR)

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