Structure of PDB 7auq Chain A Binding Site BS01

Receptor Information
>7auq Chain A (length=142) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENQVYSPVTGARLVAGCICLTPDKKQVLMITSSAHKKRWIVPKGGVEKDE
PNYETTAQRETWEEAGCIGKIVANLGTVEDMRPPRTEFHFYELEIENLLD
KFPECHKRHRKLYSYTEAKQNLIDAKRPELLEALNRSAIIKD
Ligand information
Ligand ID5FA
InChIInChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyWYJWVZZCMBUPSP-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H18 N5 O19 P5
NameADENOSINE-5'-PENTAPHOSPHATE
ChEMBL
DrugBankDB02738
ZINCZINC000058632138
PDB chain7auq 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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PDB7auq Multiple substrate recognition by yeast diadenosine and diphosphoinositol polyphosphate phosphohydrolase through phosphate clamping.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R32 S52 S53 K63 G65 D100 R152 R171 E173
Binding residue
(residue number reindexed from 1)		R12 S32 S33 K43 G45 D80 R108 R127 E129
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.1.10: endopolyphosphatase.
3.6.1.52: diphosphoinositol-polyphosphate diphosphatase.
3.6.1.60: diadenosine hexaphosphate hydrolase (AMP-forming).
Gene Ontology
Molecular Function
GO:0000298 endopolyphosphatase activity
GO:0008486 diphosphoinositol-polyphosphate diphosphatase activity
GO:0016462 pyrophosphatase activity
GO:0016787 hydrolase activity
GO:0034431 bis(5'-adenosyl)-hexaphosphatase activity
GO:0034432 bis(5'-adenosyl)-pentaphosphatase activity
GO:0046872 metal ion binding
GO:1990174 phosphodiesterase decapping endonuclease activity
Biological Process
GO:0006798 polyphosphate catabolic process
GO:0015961 diadenosine polyphosphate catabolic process
GO:0071543 diphosphoinositol polyphosphate metabolic process
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7auq, PDBe:7auq, PDBj:7auq
PDBsum7auq
PubMed33893105
UniProtQ99321|DDP1_YEAST Diphosphoinositol polyphosphate phosphohydrolase DDP1 (Gene Name=DDP1)

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