Structure of PDB 3i59 Chain B Binding Site BS01

Receptor Information
>3i59 Chain B (length=202) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMDEILARAGIFQGVETKQLQPVDFPRGHTVFAEGEPGDRLYIIISGKV
KIGRRAPDGRENLLTIMGPSDMFGELSIFDPGPRTSSATTITEVRAVSMD
RDALRSWIADRPEISEQLLRVLARRLRRTNNNLADLDVPGRVAKQLLQLA
QRFGTLRVTHDLTQEEIAQLVGASRETVNKALADFAHRGWIRLEGKSVLI
SD
Ligand information
Ligand IDN6S
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+/m0/s1
InChIKeyMKYZONTUKKUGCB-IQAYWSRLSA-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
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
CACTVS 3.341C[C@@H](Cc1ccccc1)Nc2ncnc3n(cnc23)[C@@H]4O[C@H]5CO[P@@](O)(=O)O[C@@H]5[C@H]4O
ACDLabs 10.04O=P4(OCC5OC(n2c3ncnc(NC(C)Cc1ccccc1)c3nc2)C(O)C5O4)O
FormulaC19 H22 N5 O6 P
Name(2S)-N6-(1-Methyl-2-phenylethyl)adenosine-3',5'-cyclic monophosphate;
(2S,4aS,6R,7R,7aR)-6-(6-{[(1S)-1-methyl-2-phenylethyl]amino}-9H-purin-9-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphi nine-2,7-diol 2-oxide
ChEMBL
DrugBank
ZINCZINC000058660393
PDB chain3i59 Chain B 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 T70 F78 G79 E80 L81 S82 R89 T90 S91 T134
Binding residue
(residue number reindexed from 1)		F33 L64 T65 F73 G74 E75 L76 S77 R84 T85 S86 T129
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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