Structure of PDB 4i02 Chain A Binding Site BS02

Receptor Information
>4i02 Chain A (length=204) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGKPQTDPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLI
KDEEGKEMILSYLNQGDFIGELGLFEEGQERSAWVRAKTACEVAEISYKK
FRQLIQVNPDILMRLSAQMARRLQVTSEKVGNLAFLDATGRIAQTLLNLA
KQPDAMTHPDGMQIKITRQEIGQIVGCSRETVGRILKMLEDQNLISATIV
VYGT
Ligand information
Ligand IDCMP
InChIInChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyIVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
ACDLabs 10.04O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
FormulaC10 H12 N5 O6 P
NameADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
CYCLIC AMP;
CAMP
ChEMBLCHEMBL316966
DrugBankDB02527
ZINCZINC000003873977
PDB chain4i02 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4i02 Modulation of global low-frequency motions underlies allosteric regulation: demonstration in CRP/FNR family transcription factors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		K58 E59 Q171 G174 Q175 G178 C179 S180 R181
Binding residue
(residue number reindexed from 1)		K56 E57 Q169 G172 Q173 G176 C177 S178 R179
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4i02, PDBe:4i02, PDBj:4i02
PDBsum4i02
PubMed24058293
UniProtP0ACJ8|CRP_ECOLI DNA-binding transcriptional dual regulator CRP (Gene Name=crp)

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