Structure of PDB 3vt2 Chain F Binding Site BS02

Receptor Information
>3vt2 Chain F (length=461) Species: 203119 (Acetivibrio thermocellus ATCC 27405) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EGVIVNGTQFKDTSGNVIHAHGGGMLKHGDYYYWYGEYRDDSNLFLGVSC
YRSKDLVNWEYRGEVLSRNSAPELNHCNIERPKVMYNASTGEFVMWMHWE
NGINYGQARAAVAYSKTPDGKFTYIRSFRPMQDTGVMDHGLPGYMSRDCN
VFVDTDGKGYFISAANENMDLHLYELTPDYKNIASLKAKLFVGQQREAPC
LIKRNGYYYLITSGCTGWNPNQAKYAYSKDLASGWSQLYNLGNSTTYRSQ
PTFIIPVQGSSGTSYLYMGDRWAGAWGGKVNDSQYVWLPLNFISDTTLEL
PYYDSVKIDASSGIISEYIPDTTRYKLVNKNSGKVLDVLDGSVDNAAQIV
QWTDNGSLSQQWYLVDVGGGYKKIVNVKSGRALDVKDESKEDGGVLIQYT
SNGGYNQHWKFTDIGDGYYKISSRHCGKLIDVRKWSTEDGGIIQQWSDAG
GTNQHWKLVLV
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 chain3vt2 Chain F Residue 602 [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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PDB3vt2 Crystal structure of 1,3Gal43A, an exo-beta-1,3-galactanase from Clostridium thermocellum
Resolution3.002 Å
Binding residue
(original residue number in PDB)		E112 Y137 D180 N200 E229 G249 W250 Q282
Binding residue
(residue number reindexed from 1)		E80 Y105 D148 N168 E197 G217 W218 Q250
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T45
Catalytic site (residue number reindexed from 1) T13
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3vt2, PDBe:3vt2, PDBj:3vt2
PDBsum3vt2
PubMed22960181
UniProtA3DD67

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