Structure of PDB 5aip Chain B Binding Site BS01

Receptor Information
>5aip Chain B (length=132) Species: 491 (Neisseria meningitidis serogroup B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SINIGLIQAREALMTQFRPILNQANITDQQWRIIRLLAENGTLDFQDLAN
QACILRPSLTGILTRLEKAGLVVRLKPRVFLKLTAEGEKLYEEIGEEVDE
RYDAIEEVLGREKMLLLKDLLAELAKIEDALN
Ligand information
Ligand ID4HP
InChIInChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKeyXQXPVVBIMDBYFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)Cc1ccc(O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(=O)O)O
ACDLabs 10.04O=C(O)Cc1ccc(O)cc1
FormulaC8 H8 O3
Name4-HYDROXYPHENYLACETATE
ChEMBLCHEMBL1772
DrugBank
ZINCZINC000000213065
PDB chain5aip Chain B Residue 1146 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5aip Molecular Basis of Ligand-Dependent Regulation of Nadr, the Transcriptional Repressor of Meningococcal Virulence Factor Nada.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M22 F25 L29 D36 W39 R43 Y115
Binding residue
(residue number reindexed from 1)		M14 F17 L21 D28 W31 R35 Y102
Annotation score1
Binding affinityMOAD: Kd=1.5mM
PDBbind-CN: -logKd/Ki=2.82,Kd=1.5mM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006950 response to stress
GO:0045892 negative regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:5aip, PDBe:5aip, PDBj:5aip
PDBsum5aip
PubMed27105075
UniProtQ7DD70

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