Structure of PDB 4zu5 Chain B Binding Site BS01

Receptor Information
>4zu5 Chain B (length=136) Species: 1517 (Thermoanaerobacterium thermosaccharolyticum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYNVALIKFKDIADKYGHLTPIEGKIDIPFDIKRVYYITKVDKDITRGYH
SHKKLHQVLICLNGSVKIRLKIPDEEKIIELNDPSVGLYIGPLVWREMFD
FTEGCVLLVLASEYYDETDYIRNYDFYIDEAKKRFL
Ligand information
Ligand IDPXN
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+/m1/s1
InChIKeyGXEZGLLPFFKHGE-FPCVCCKLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H](COCC(COC[C@@H](C)O)(COC[C@@H](C)O)COC[C@H](C)O)O
CACTVS 3.370C[C@@H](O)COC[C@](COC[C@H](C)O)(COC[C@@H](C)O)COC[C@@H](C)O
OpenEye OEToolkits 1.7.0CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O
ACDLabs 12.01O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C
CACTVS 3.370C[CH](O)COC[C](COC[CH](C)O)(COC[CH](C)O)COC[CH](C)O
FormulaC17 H36 O8
Name(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol;
PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH)
ChEMBL
DrugBank
ZINC
PDB chain4zu5 Chain B Residue 201 [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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PDB4zu5 Bacterial Sugar 3,4-Ketoisomerases: Structural Insight into Product Stereochemistry.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E98 Y125
Binding residue
(residue number reindexed from 1)		E97 Y124
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links