Structure of PDB 3i59 Chain A Binding Site BS02

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 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
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		N135 L138
Binding residue
(residue number reindexed from 1)		N127 L130
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
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)

[Back to BioLiP]