Structure of PDB 2hy1 Chain A Binding Site BS03

Receptor Information
>2hy1 Chain A (length=227) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRPDYVLLHISDTHLIDADDRLGELLEQLNQSGLRPDAIVFTGDLADKGE
PAAYRKLRGLVEPFAAQLGAELVWVMGNHDDRAELRKFLLDEAPSMAPLD
RVCMIDGLRIIVLDTSVPGHHHGEIRASQLGWLAEELATPAPDGTILALH
HPPIPSVLDMAVTVELRDQAALGRVLRGTDVRAILAGHLHYSTNATFVGI
PVSVASATCGCNLVHVYPDTVVHSVIP
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain2hy1 Chain A Residue 666 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2hy1 Structural and Biochemical Analysis of the Rv0805 Cyclic Nucleotide Phosphodiesterase from Mycobacterium tuberculosis.
Resolution1.932 Å
Binding residue
(original residue number in PDB)		H23 D63 N97 H98 H207
Binding residue
(residue number reindexed from 1)		H14 D44 N78 H79 H188
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:0004112 cyclic-nucleotide phosphodiesterase activity
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:2hy1, PDBe:2hy1, PDBj:2hy1
PDBsum2hy1
PubMed17059828
UniProtP9WP65|CNPD3_MYCTU cAMP/cGMP dual specificity phosphodiesterase Rv0805 (Gene Name=Rv0805)

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