Structure of PDB 4tsr Chain A Binding Site BS01

Receptor Information
>4tsr Chain A (length=399) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGWLTPRGGELI
AYLGHYQRQRLVADGLLAKKGCPQSGQVAIIADTDERTRKTGEAFAAGLA
PDCAITVHTQVDTSSPDPLFNPLKTGVCQLDNANVTDAILSRAGGSIADF
TGHRQTAFRELERVLNFPQSNLCLKRCSLTQALPSELKVSADNVALTGAV
SLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFYLLQRTP
EVARSRATPLLDLIKTALTPHPPQKQAYGVTLPTSVLFIAGHDTNLANLG
GALELNWTLPGQPDNTPPGGELVFERWRRLSDNSQWIQVSLVFQTLQQMR
DKTPLSLNTPPGEVKLTLAGCEERNAQGMCSLAGFTQIVNEARIPACSL
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 chain4tsr Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4tsr The Complex Structure of mutant Phytase with IHS
Resolution2.07 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)		R11 H12 R15 T18 K19 R87 M205 F243 H292 D293
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4tsr, PDBe:4tsr, PDBj:4tsr
PDBsum4tsr
PubMed
UniProtP07102|PPA_ECOLI Phytase AppA (Gene Name=appA)

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