Structure of PDB 3gnr Chain A Binding Site BS01

Receptor Information
>3gnr Chain A (length=478) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFS
NADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGID
HYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAE
TCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNS
GTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTT
IDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVK
GALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGD
RANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDA
LKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRF
GLYFVDYKDNLKRYPKNSVQWFKALLKT
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 chain3gnr Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gnr Structural and enzymatic characterization of Os3BGlu6, a rice beta-glucosidase hydrolyzing hydrophobic glycosides and (1->3)- and (1->2)-linked disaccharides.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		Q31 H132 N177 Y321 E394 W444 E451 W452 F460
Binding residue
(residue number reindexed from 1)		Q21 H122 N167 Y311 E384 W434 E441 W442 F450
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R88 H132 E178 T181 N319 Y321 E394
Catalytic site (residue number reindexed from 1) R78 H122 E168 T171 N309 Y311 E384
Enzyme Commision number 3.2.1.21: beta-glucosidase.
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:3gnr, PDBe:3gnr, PDBj:3gnr
PDBsum3gnr
PubMed19587102
UniProtQ8L7J2|BGL06_ORYSJ Beta-glucosidase 6 (Gene Name=BGLU6)

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