Structure of PDB 3i59 Chain A Binding Site BS01

Receptor Information
>3i59 Chain A (length=215) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMDEILARAGIFQGVEPSQLQPVDFPRGHTVFAEGEPGDRLYIIISGKVK
IGRRAPDENLLTIMGPSDMFGELSIFDPGPRTSSATTITEVRAVSMDRDA
LRSWIADRPEISEQLLRVLARRLRRTNNNLADLIFTDVPGRVAKQLLQLA
QRFGTQEGGALRVTHDLTQEEIAQLVGASRETVNKALADFAHRGWIRLEG
KSVLISDSERLARRA
Ligand information
Ligand IDN6R
InChIInChI=1S/C19H22N5O6P/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-15(25)16-13(29-19)8-28-31(26,27)30-16/h2-6,9-11,13,15-16,19,25H,7-8H2,1H3,(H,26,27)(H,20,21,23)/t11-,13+,15-,16+,19-/m1/s1
InChIKeyMKYZONTUKKUGCB-OCXLHJLWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(Cc1ccccc1)Nc2c3c(ncn2)n(cn3)C4C(C5C(O4)COP(=O)(O5)O)O
CACTVS 3.341C[CH](Cc1ccccc1)Nc2ncnc3n(cnc23)[CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O
CACTVS 3.341C[C@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H]5CO[P@](O)(=O)O[C@@H]5[C@H]4O
OpenEye OEToolkits 1.5.0C[C@H](Cc1ccccc1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]5[C@@H](O4)CO[P@](=O)(O5)O)O
ACDLabs 10.04O=P4(OCC5OC(n2c3ncnc(NC(C)Cc1ccccc1)c3nc2)C(O)C5O4)O
FormulaC19 H22 N5 O6 P
Name(2R)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate;
(2R,4aS,6R,7R,7aR)-6-(6-{[(1R)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
ChEMBL
DrugBank
ZINCZINC000058638785
PDB chain3i59 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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PDB3i59 Structural Insights into the Mechanism of the Allosteric Transitions of Mycobacterium tuberculosis cAMP Receptor Protein.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		F38 L69 F78 G79 E80 L81 S82 R89 T90 S91 R130 T134 N137 L141
Binding residue
(residue number reindexed from 1)		F32 L61 F70 G71 E72 L73 S74 R81 T82 S83 R122 T126 N129 L133
Annotation score1
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:3i59, PDBe:3i59, PDBj:3i59
PDBsum3i59
PubMed19740754
UniProtP9WMH3|CRPL_MYCTU CRP-like cAMP-activated global transcriptional regulator (Gene Name=crp)

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