Structure of PDB 1u25 Chain A Binding Site BS01

Receptor Information
>1u25 Chain A (length=311) Species: 971 (Selenomonas ruminantium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEPVGSYARAERPQDFEGFVWRLDNDGKEALPRNFRTSADALRAPEKKFH
LDAAYVPSREGMDALHISGSSAFTPAQLKNVAAKLREKTAGPIYDVDLRQ
ESHGYLDGIPVSWYGERDWANLGKSQHEALADERHRLHAALHKTVYIAPL
GKHKLPEGGEVRRVQKVQTEQEVAEAAGMRYFRIAATDHVWPTPENIDRF
LAFYRTLPQDAWLHFHCEAGVGRTTAFMVMTDMLKNPSVSLKDILYRQHE
IGGFYYGEFPIKTKDKDSWKTKYYREKIVMIEQFYRYVQENRADGYQTPW
SVWLKSHPAKA
Ligand information
Ligand IDIHS
InChIInChI=1S/C6H12O24S6/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,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t1-,2-,3-,4+,5-,6-
InChIKeyNBTMNFYXJYCQHQ-GPIVLXJGSA-N
SMILES
SoftwareSMILES
CACTVS 3.352O[S](=O)(=O)O[CH]1[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
OpenEye OEToolkits 1.7.0C1(C(C(C(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
CACTVS 3.352O[S](=O)(=O)O[C@@H]1[C@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
ACDLabs 11.02O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
FormulaC6 H12 O24 S6
NameD-MYO-INOSITOL-HEXASULPHATE
ChEMBLCHEMBL3945401
DrugBankDB01666
ZINC
PDB chain1u25 Chain A Residue 2165 [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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PDB1u25 Structures of Selenomonas ruminantium Phytase in Complex with Persulfated Phytate; DSP Phytase Fold and Mechanism for Sequential Substrate Hydrolysis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		K71 H74 K286
Binding residue
(residue number reindexed from 1)		K47 H50 K262
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.72: 5-phytase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
Biological Process
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1u25, PDBe:1u25, PDBj:1u25
PDBsum1u25
PubMed15530366
UniProtQ7WUJ1

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