Structure of PDB 3fwe Chain A Binding Site BS01

Receptor Information
>3fwe Chain A (length=202) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QTDPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLIKDEE
GKEMILSYLNQGDFIGELGLFEEGQERSAWVRAKTACEVAEISYKKFRQL
IQVNPDILMRLSAQMARRLQVTSEKVGNLAFLLVTGRIAQTLLNLAKQPD
AMTHPDGMQIKITRQEIGQIVGCSRETVGRILKMLEDQNLISAHGKTIVV
YG
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 chain3fwe Chain A Residue 210 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fwe Structure of apo-CAP reveals that large conformational changes are necessary for DNA binding
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T28 Q32 K52
Binding residue
(residue number reindexed from 1)		T23 Q27 K47
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003680 minor groove of adenine-thymine-rich DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0005515 protein binding
GO:0008301 DNA binding, bending
GO:0030552 cAMP binding
GO:0042802 identical protein binding
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006351 DNA-templated transcription
GO:0006355 regulation of DNA-templated transcription
GO:0045013 carbon catabolite repression of transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
Cellular Component
GO:0005829 cytosol
GO:0032993 protein-DNA complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3fwe, PDBe:3fwe, PDBj:3fwe
PDBsum3fwe
PubMed19805344
UniProtP0ACJ8|CRP_ECOLI DNA-binding transcriptional dual regulator CRP (Gene Name=crp)

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