Structure of PDB 3rpq Chain B Binding Site BS01

Receptor Information
>3rpq Chain B (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]
TDPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLIKDEEG
KEMILFYLNQGDFIGELGLFEEGQERSAWVRAKTACEVAEISYKKFRQLI
QVNPDILMRLSAQMARRLQVTSEKVGNLAFLDVTGRIAQTLLNLAKQPDA
MTHPDGMQIKITRQEIGQIVGCSRETVGRILKMLEDQNLISAHGKTIVVY
GT
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 chain3rpq Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rpq Structure of a Complex of Catabolite Gene Activator Protein and Cyclic AMP at 2.5 A Resolution
Resolution2.61 Å
Binding residue
(original residue number in PDB)		V49 F62 G71 E72 L73 R82 S83 R123 T127
Binding residue
(residue number reindexed from 1)		V43 F56 G65 E66 L67 R76 S77 R117 T121
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:3rpq, PDBe:3rpq, PDBj:3rpq
PDBsum3rpq
PubMed
UniProtP0ACJ8|CRP_ECOLI DNA-binding transcriptional dual regulator CRP (Gene Name=crp)

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