Structure of PDB 1uwu Chain A Binding Site BS01

Receptor Information
>1uwu Chain A (length=483) 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
VSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITKIV
RDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPT
SDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHV
YQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWR
PSALVYREIATNGAITDEIEHLNSVPPVKPLRH
Ligand information
Ligand IDGOX
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-SQOUGZDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5C(C1C(C(C(C(=NO)N1)O)O)O)O
OpenEye OEToolkits 1.7.5C([C@@H]1[C@H]([C@@H]([C@H](/C(=N/O)/N1)O)O)O)O
CACTVS 3.385OC[CH]1NC(=NO)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(O)C(=N\O)\NC1CO
FormulaC6 H12 N2 O5
Name(2S,3S,4R,5R)-6-(HYDROXYAMINO)-2-(HYDROXYMETHYL)-2,3,4,5-TETRAHYDROPYRIDINE-3,4,5-TRIOL;
D-GLUCONHYDROXIMO-1,5-LACTAM
ChEMBLCHEMBL1213470
DrugBankDB02376
ZINC
PDB chain1uwu Chain A Residue 1490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1uwu 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 F441
Binding residue
(residue number reindexed from 1)		Q18 H148 E204 Y316 E381 W419 E426 F435
Annotation score1
Binding affinityMOAD: Ki=1.04uM
PDBbind-CN: -logKd/Ki=5.98,Ki=1.04uM
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 N314 Y316 E381
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:1uwu, PDBe:1uwu, PDBj:1uwu
PDBsum1uwu
PubMed15147194
UniProtP22498|BGAL_SACS2 Beta-galactosidase (Gene Name=lacS)

[Back to BioLiP]