Structure of PDB 4rgu Chain B Binding Site BS01

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 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		S18 Y19 R26
Binding residue
(residue number reindexed from 1)		S8 Y9 R16
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

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

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