Structure of PDB 1dkq Chain A Binding Site BS01

Receptor Information
>1dkq Chain A (length=410) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSEPELKLESVVIVSRAGVRAPTKATQLMQDVTPDAWPTWPVKLGWLTPR
GGELIAYLGHYQRQRLVADGLLAKKGCPQSGQVAIIADVDERTRKTGEAF
AAGLAPDCAITVHTQTDTSSPDPLFNPLKTGVCQLDNANVTDAILSRAGG
SIADFTGHRQTAFRELERVLNFPQSNLCLKREKQDESCSLTQALPSELKV
SADNVSLTGAVSLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLH
NAQFYLLQRTPEVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFI
AGHDTNLANLGGALELNWTLPGQPDNTPPGGELVFERWRRLSDNSQWIQV
SLVFQTLQQMRDKTPLSLNTPPGEVKLTLAGCEERNAQGMCSLAGFTQIV
NEARIPACSL
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 chain1dkq Chain A Residue 550 [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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PDB1dkq Crystal structures of Escherichia coli phytase and its complex with phytate.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		R16 R20 T23 R92 M216 H250 F254 H303 D304 T305
Binding residue
(residue number reindexed from 1)		R16 R20 T23 R92 M216 H250 F254 H303 D304 T305
Annotation score5
Enzymatic activity
Enzyme Commision number 3.1.3.-
3.6.1.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0003993 acid phosphatase activity
GO:0008252 nucleotidase activity
GO:0008707 4-phytase activity
GO:0016787 hydrolase activity
GO:0050308 sugar-phosphatase activity
GO:0052745 inositol phosphate phosphatase activity
Biological Process
GO:0016036 cellular response to phosphate starvation
GO:0071454 cellular response to anoxia
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1dkq, PDBe:1dkq, PDBj:1dkq
PDBsum1dkq
PubMed10655611
UniProtP07102|PPA_ECOLI Phytase AppA (Gene Name=appA)

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