Structure of PDB 9bul Chain A Binding Site BS03

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 IDPRO
InChIInChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
InChIKeyONIBWKKTOPOVIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C[C@H](NC1)C(=O)O
CACTVS 3.341OC(=O)[C@@H]1CCCN1
CACTVS 3.341OC(=O)[CH]1CCCN1
OpenEye OEToolkits 1.5.0C1CC(NC1)C(=O)O
ACDLabs 10.04O=C(O)C1NCCC1
FormulaC5 H9 N O2
NamePROLINE
ChEMBLCHEMBL54922
DrugBankDB00172
ZINCZINC000000895360
PDB chain9bul Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9bul The structure of NiaR from Thermotoga maritima bound to nicotinic acid
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L11 K12 L48 Y53
Binding residue
(residue number reindexed from 1)		L6 K7 L43 Y48
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)

[Back to BioLiP]