Structure of PDB 7z2s Chain A Binding Site BS01

Receptor Information
>7z2s Chain A (length=405) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPQSEPELKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGWLT
PRGGELIAYLGHYQRQRLVADGLLAKKGCPQSGQVAIIADVDERTRKTGE
AFAAGLAPDCAITVHTQADTSSPDPLFNPLKTGVCQLDNANVTDAILSRA
GGSIADFTGHRQTAFRELERVLNFPQSNLCLKCSLTQALPSELKVSADNV
SLTGAVSLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFY
LLQRTPEVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFIAGHDT
NLANLGGALELNWTLPGQPDNTPPGGELVFERWRRLSDNSQWIQVSLVFQ
TLQQMRDKTPLSLNTPPGEVKLTLAGCEERNAQGMCSLAGFTQIVNEARI
PACSL
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 chain7z2s Chain A Residue 501 [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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PDB7z2s Insights to the Structural Basis for the Stereospecificity of the Escherichia coli Phytase, AppA.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		R16 H17 R20 T23 K24 R92 M216 F254 H303 D304
Binding residue
(residue number reindexed from 1)		R18 H19 R22 T25 K26 R94 M211 F249 H298 D299
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7z2s, PDBe:7z2s, PDBj:7z2s
PDBsum7z2s
PubMed35683026
UniProtP07102|PPA_ECOLI Phytase AppA (Gene Name=appA)

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