Structure of PDB 8bbi Chain A Binding Site BS01

Receptor Information
>8bbi Chain A (length=335) Species: 688269 (Pseudothermotoga thermarum DSM 5069) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QIPSLKDVFLQDFKIGVALPVRVFSNSMDVELITKHFNSMTAENEMKPES
ILRRDASGKIYYDFTVADRYIEFAQKHGMVVRGHTLVWHSQTPEWFFKDE
KGNLLSREAMIERMREYIHTVVGRYRGKVYAWDVVNEAVDENQPDGLRRS
LWYQVIGPDYIELAFKFAHEADPDALLFYNDYNEFFPKKRDIIFKLVKEM
REKGVPIHGIGMQQHLTLADNVGWIDIAIQKFKTISGIQIHITELDVSVY
KSRSPSIIYQTPPSEVLHEQAEFYRKLFEIYRKHTDVITNVTFWGLKDDY
SWLRFFFGRRNDWPLLFDENYQPKPAFWSVIESVS
Ligand information
Ligand IDIPT
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
InChIKeyBPHPUYQFMNQIOC-NXRLNHOXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04S(C(C)C)C1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 1.5.0CC(C)SC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
FormulaC9 H18 O5 S
Name1-methylethyl 1-thio-beta-D-galactopyranoside;
ISOPROPYL-1-BETA-D-THIOGALACTOSIDE;
1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE;
1-methylethyl 1-thio-beta-D-galactoside;
1-methylethyl 1-thio-D-galactoside;
1-methylethyl 1-thio-galactoside
ChEMBL
DrugBankDB01862
ZINCZINC000004261913
PDB chain8bbi Chain A Residue 404 [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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PDB8bbi Crystal structure of Xyn11 double mutant L271S, K275H from Pseudothermotoga thermarum
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W95 E144 Y189 Q220 E251 W301
Binding residue
(residue number reindexed from 1)		W88 E137 Y182 Q213 E244 W294
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.8: endo-1,4-beta-xylanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0031176 endo-1,4-beta-xylanase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045493 xylan catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8bbi, PDBe:8bbi, PDBj:8bbi
PDBsum8bbi
PubMed
UniProtF7YXD6

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