Structure of PDB 4rgu Chain B Binding Site BS02

Receptor Information
>4rgu Chain B (length=144) Species: 62977 (Acinetobacter baylyi ADP1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
REEEPRLSYMIARVDRIISKYLTEHLSALEISLPQFTALSVLAAKPNLSN
AKLAERSFIKPQSANKILQDLLANGWIEKAPDPTHGRRILVTVTPSGLDK
LNQCNQVVQQLEAQMLQGVDINLAFLIRNNLELMVKNLSTFSSL
Ligand information
Ligand IDFER
InChIInChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
InChIKeyKSEBMYQBYZTDHS-HWKANZROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)\C=C\C(=O)O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)C=CC(=O)O
CACTVS 3.341COc1cc(\C=C\C(O)=O)ccc1O
ACDLabs 10.04O=C(O)\C=C\c1cc(OC)c(O)cc1
CACTVS 3.341COc1cc(C=CC(O)=O)ccc1O
FormulaC10 H10 O4
Name3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID;
FERULIC ACID
ChEMBLCHEMBL32749
DrugBankDB07767
ZINCZINC000000058258
PDB chain4rgu Chain A Residue 204 [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]
PDB4rgu Crystal Structure of Putative MarR Family Transcriptional Regulator HcaR from Acinetobacter sp. ADP complexed with ferulic acid
Resolution1.891 Å
Binding residue
(original residue number in PDB)		I28 S29 L32 L43 F46 T47 F68
Binding residue
(residue number reindexed from 1)		I18 S19 L22 L33 F36 T37 F58
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006950 response to stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rgu, PDBe:4rgu, PDBj:4rgu
PDBsum4rgu
PubMed
UniProtQ7X0D9

[Back to BioLiP]