Structure of PDB 3ib8 Chain A Binding Site BS01

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 IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain3ib8 Chain A Residue 444 [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)		D21 H23 D63 H209
Binding residue
(residue number reindexed from 1)		D18 H20 D60 H206
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

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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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