Structure of PDB 7nl2 Chain B Binding Site BS01

Receptor Information
>7nl2 Chain B (length=334) 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
KSRSPSIIYQTPPLEVLKEQAEFYRKLFEIYRKHTDVITNVTFWGLKDDY
SWLRFFFGRRNDWPLLFDENYQPKPAFWSVIESV
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 chain7nl2 Chain B Residue 403 [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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PDB7nl2 Phylogenetic, functional and structural characterization of a GH10 xylanase active at extreme conditions of temperature and alkalinity
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W95 E144 Y189 Q220 E251 W301 W309
Binding residue
(residue number reindexed from 1)		W88 E137 Y182 Q213 E244 W294 W302
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:7nl2, PDBe:7nl2, PDBj:7nl2
PDBsum7nl2
PubMed
UniProtF7YXD6

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