Structure of PDB 1uwt Chain B Binding Site BS01

Receptor Information
>1uwt Chain B (length=484) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSG
DLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPFDESK
QDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWP
LPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYS
TMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKS
VSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRKI
VRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLP
TSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSH
VYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYW
RPSALVYREIATNGAITDEIEHLNSVPPVKPLRH
Ligand information
Ligand IDGTL
InChIInChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3+,4+,5-/m1/s1
InChIKeyVBXHGXTYZGYTQG-MGCNEYSASA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@@H]([C@@H]([C@H](C(=NO)N1)O)O)O)O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(=NO)N1)O)O)O)O
CACTVS 3.341OC[CH]1NC(=NO)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04OC1C(O)C(O)C(=N\O)\NC1CO
FormulaC6 H12 N2 O5
Name(2E,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-PIPERIDINONE;
D-GALACTOHYDROXIMO-1,5-LACTAM
ChEMBL
DrugBankDB02525
ZINC
PDB chain1uwt Chain B Residue 1491 [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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PDB1uwt Structural studies of the beta-glycosidase from Sulfolobus solfataricus in complex with covalently and noncovalently bound inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Q18 H150 E206 Y322 E387 W425 E432 W433 F441
Binding residue
(residue number reindexed from 1)		Q18 H148 E204 Y317 E382 W420 E427 W428 F436
Annotation score1
Binding affinityMOAD: Ki=1.08uM
Enzymatic activity
Catalytic site (original residue number in PDB) R79 H150 E206 V209 N320 Y322 E387
Catalytic site (residue number reindexed from 1) R79 H148 E204 V207 N315 Y317 E382
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1uwt, PDBe:1uwt, PDBj:1uwt
PDBsum1uwt
PubMed15147194
UniProtP22498|BGAL_SACS2 Beta-galactosidase (Gene Name=lacS)

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