Structure of PDB 3ib7 Chain A Binding Site BS02

Receptor Information
>3ib7 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 IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain3ib7 Chain A Residue 555 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ib7 A mycobacterial cyclic AMP phosphodiesterase that moonlights as a modifier of cell wall permeability
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D63 N97 H169 H207
Binding residue
(residue number reindexed from 1)		D60 N94 H166 H204
Annotation score1
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ib7, PDBe:3ib7, PDBj:3ib7
PDBsum3ib7
PubMed19801656
UniProtP9WP65|CNPD3_MYCTU cAMP/cGMP dual specificity phosphodiesterase Rv0805 (Gene Name=Rv0805)

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