Structure of PDB 4o9g Chain B Binding Site BS03

Receptor Information
>4o9g Chain B (length=138) Species: 1517 (Thermoanaerobacterium thermosaccharolyticum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLYNVALIKFKDIADKYGHLTPIEGKIDIPFDIKRVYYITKVDKDITRGY
NSHKKLHQVLICLNGSVKIRLKIPDEEKIIELNDPSVGLYIGPLVWREMF
DFTEGCVLLVLASEYYDETDYIRNYDFYIDEAKKRFLE
Ligand information
Ligand ID4TD
InChIInChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m0/s1
InChIKeyGXEZGLLPFFKHGE-YHUYYLMFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O
OpenEye OEToolkits 1.7.6C[C@H](COCC(COC[C@H](C)O)(COC[C@H](C)O)COC[C@H](C)O)O
CACTVS 3.385C[C@H](O)COC[C@](COC[C@H](C)O)(COC[C@H](C)O)COC[C@@H](C)O
ACDLabs 12.01O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C
CACTVS 3.385C[CH](O)COC[C](COC[CH](C)O)(COC[CH](C)O)COC[CH](C)O
FormulaC17 H36 O8
Name(2S)-1-[3-[(2S)-2-oxidanylpropoxy]-2-[[(2S)-2-oxidanylpropoxy]methyl]-2-[[(2R)-2-oxidanylpropoxy]methyl]propoxy]propan-2-ol;
tetraerythritol propoxylate
ChEMBL
DrugBank
ZINC
PDB chain4o9g Chain B Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4o9g The molecular architecture of QdtA, a sugar 3,4-ketoisomerase from Thermoanaerobacterium thermosaccharolyticum.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y50 K72 Y125
Binding residue
(residue number reindexed from 1)		Y50 K72 Y125
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links