Structure of PDB 1uws Chain A Binding Site BS01

Receptor Information
>1uws 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 IDG2F
InChIInChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6+/m1/s1
InChIKeyZCXUVYAZINUVJD-UKFBFLRUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C1C(C(C(C(O1)O)F)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O
CACTVS 3.370OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O
ACDLabs 12.01FC1C(O)C(O)C(OC1O)CO
FormulaC6 H11 F O5
Name2-deoxy-2-fluoro-alpha-D-glucopyranose;
2-deoxy-2-fluoro-alpha-D-glucose;
2-deoxy-2-fluoro-D-glucose;
2-deoxy-2-fluoro-glucose
ChEMBLCHEMBL1086863
DrugBankDB04282
ZINCZINC000003809846
PDB chain1uws Chain B Residue 1490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uws 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 N205 E206 Y322 E387 W425 E432 F441
Binding residue
(residue number reindexed from 1)		Q18 H148 N203 E204 Y316 E381 W419 E426 F435
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1uws, PDBe:1uws, PDBj:1uws
PDBsum1uws
PubMed15147194
UniProtP22498|BGAL_SACS2 Beta-galactosidase (Gene Name=lacS)

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