Structure of PDB 3i54 Chain A Binding Site BS01

Receptor Information
>3i54 Chain A (length=224) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQSHMDEILARAGIFQGVEPSAIAAQPVDFPRGHTVFAEGEPGDRLYI
IISGKVKIGRRAPDGRENLLTIMGPSDMFGELSIFDPGPRTSSATTITEV
RAVSMDRDALRSWIADRPEISEQLLRVLARRLRRTNNNLADLIFTDVPGR
VAKQLLQLAQRFGTQEGGALRVTHDLTQEEIAQLVGASRETVNKALADFA
HRGWIRLEGKSVLISDSERLARRA
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 chain3i54 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i54 Structural Insights into the Mechanism of the Allosteric Transitions of Mycobacterium tuberculosis cAMP Receptor Protein.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F38 M72 F78 G79 E80 L81 S82 R89 T90 S91 R130 T134
Binding residue
(residue number reindexed from 1)		F39 M73 F79 G80 E81 L82 S83 R90 T91 S92 R131 T135
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003700 DNA-binding transcription factor activity
GO:0005515 protein binding
GO:0030552 cAMP binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0045892 negative regulation of DNA-templated transcription
GO:0045893 positive regulation of DNA-templated transcription
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3i54, PDBe:3i54, PDBj:3i54
PDBsum3i54
PubMed19740754
UniProtP9WMH3|CRPL_MYCTU CRP-like cAMP-activated global transcriptional regulator (Gene Name=crp)

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