Structure of PDB 5ysq Chain A Binding Site BS01

Receptor Information
>5ysq Chain A (length=279) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITFIGHVSKDVNVVDGKREIAYGGGVVMGAITSSLLGVKTKVITKCTRE
DVSKFSFLRDNGVEVVFLKSPRTTSIENRYRESFLISAADPFTESDLAFI
EGEAVHINPLWYGEFPEDLIPVLRRKVMFLSADAQGFVRVPENEKLVYRD
WEMKEKYLKYLDLFKVDSREAETLTGTNDLRESCRIIRSFGAKIILATHA
SGVIVFDGNFYEASFRSWSLEGRTGRGDTCTAAFLVGFVFKKMSIEKATK
FAAAVTSVKMRHPGPLRREDLEAISGDQY
Ligand information
Ligand IDINS
InChIInChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKeyCDAISMWEOUEBRE-GPIVLXJGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(O)C(O)C(O)C1O
CACTVS 3.341O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
FormulaC6 H12 O6
Name1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE;
MYO-INOSITOL
ChEMBLCHEMBL1222251
DrugBankDB13178
ZINCZINC000100018867
PDB chain5ysq Chain A Residue 301 [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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PDB5ysq Identification of a pyrophosphate-dependent kinase and its donor selectivity determinants.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		D11 G25 I76 N78 Q141 R145
Binding residue
(residue number reindexed from 1)		D11 G25 I76 N78 Q135 R139
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links