Structure of PDB 4i02 Chain A Binding Site BS03

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 E Residue 301 [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)		L125 S129
Binding residue
(residue number reindexed from 1)		L123 S127
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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