Structure of PDB 3ib8 Chain A Binding Site BS03

Receptor Information
>3ib8 Chain A (length=295) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRAAEHPRPDYVLLHISDTHLIGGDRRLYGAVDADDRLGELLEQLNQSGL
RPDAIVFTGDLADKGEPAAYRKLRGLVEPFAAQLGAELVWVMGNHDDRAE
LRKFLLDEAPSMAPLDRVCMIDGLRIIVLDTSVPGHHHGEIRASQLGWLA
EELATPAPDGTILALHHPPIPSVLDMAVTVELRDQAALGRVLRGTDVRAI
LAGHLHYSTNATFVGIPVSVASATCYTQDLTVAAGGTRGRDGAQGCNLVH
VYPDTVVHSVIPLGGGETVGTFVSPGQARRKIAESGIFIEPSRRD
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3ib8 Chain A Residue 666 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ib8 A mycobacterial cyclic AMP phosphodiesterase that moonlights as a modifier of cell wall permeability
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H23 D63 N97 H98 M179 A180 V183 H207
Binding residue
(residue number reindexed from 1)		H20 D60 N94 H95 M176 A177 V180 H204
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.4.16: 2',3'-cyclic-nucleotide 2'-phosphodiesterase.
3.1.4.17: 3',5'-cyclic-nucleotide phosphodiesterase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004112 cyclic-nucleotide phosphodiesterase activity
GO:0004115 3',5'-cyclic-AMP phosphodiesterase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008199 ferric iron binding
GO:0008663 2',3'-cyclic-nucleotide 2'-phosphodiesterase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0042301 phosphate ion binding
GO:0046872 metal ion binding
GO:0047555 3',5'-cyclic-GMP phosphodiesterase activity
Biological Process
GO:0042545 cell wall modification
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall
GO:0030313 cell envelope

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ib8, PDBe:3ib8, PDBj:3ib8
PDBsum3ib8
PubMed19801656
UniProtP9WP65|CNPD3_MYCTU cAMP/cGMP dual specificity phosphodiesterase Rv0805 (Gene Name=Rv0805)

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