Structure of PDB 2q9p Chain A Binding Site BS03

Receptor Information
>2q9p Chain A (length=132) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RTYDGDGYKKRAACLCFRSESEEEVLLVSSSRHPDRWIVPGGGMEPEEEP
SVAAVREVCEEAGVKGTLGRLVGIFENQERKHRTYVYVLIVTEVLEDWED
SVNIGRKREWFKIEDAIKVLQYHKPVQASYFE
Ligand information
Ligand IDIHP
InChIInChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyIMQLKJBTEOYOSI-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
ACDLabs 12.01
OpenEye OEToolkits 2.0.7		C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
CACTVS 3.385O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H18 O24 P6
NameINOSITOL HEXAKISPHOSPHATE;
MYO-INOSITOL HEXAKISPHOSPHATE;
INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
ChEMBLCHEMBL1233511
DrugBankDB14981
ZINCZINC000169289809
PDB chain2q9p Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2q9p Crystal structure of human diphosphoinositol phosphatase 1.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R10 K18 R20 S39 S40 G51 R89 R115 K133
Binding residue
(residue number reindexed from 1)		R1 K9 R11 S30 S31 G42 R80 R106 K124
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.10: endopolyphosphatase.
3.6.1.52: diphosphoinositol-polyphosphate diphosphatase.
3.6.1.59: 5'-(N(7)-methyl 5'-triphosphoguanosine)-[mRNA] diphosphatase.
3.6.1.61: diadenosine hexaphosphate hydrolase (ATP-forming).
3.6.1.62: 5'-(N(7)-methylguanosine 5'-triphospho)-[mRNA] hydrolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0000298 endopolyphosphatase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0008486 diphosphoinositol-polyphosphate diphosphatase activity
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0030145 manganese ion binding
GO:0034431 bis(5'-adenosyl)-hexaphosphatase activity
GO:0034432 bis(5'-adenosyl)-pentaphosphatase activity
GO:0046872 metal ion binding
GO:0052840 inositol diphosphate tetrakisphosphate diphosphatase activity
GO:0052842 inositol diphosphate pentakisphosphate diphosphatase activity
GO:0052845 inositol-5-diphosphate-1,2,3,4,6-pentakisphosphate diphosphatase activity
GO:0052848 inositol-3,5-bisdiphosphate-2,3,4,6-tetrakisphosphate 5-diphosphatase activity
GO:0140932 5'-(N(7)-methyl 5'-triphosphoguanosine)-[mRNA] diphosphatase activity
GO:0140933 5'-(N(7)-methylguanosine 5'-triphospho)-[mRNA] hydrolase activity
Biological Process
GO:0007267 cell-cell signaling
GO:0015961 diadenosine polyphosphate catabolic process
GO:0071543 diphosphoinositol polyphosphate metabolic process
GO:0071544 diphosphoinositol polyphosphate catabolic process
GO:0110154 RNA decapping
GO:1901907 diadenosine pentaphosphate catabolic process
GO:1901909 diadenosine hexaphosphate catabolic process
GO:1901911 adenosine 5'-(hexahydrogen pentaphosphate) catabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0045202 synapse
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2q9p, PDBe:2q9p, PDBj:2q9p
PDBsum2q9p
PubMed19585659
UniProtO95989|NUDT3_HUMAN Diphosphoinositol polyphosphate phosphohydrolase 1 (Gene Name=NUDT3)

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