Structure of PDB 2jie Chain A Binding Site BS01

Receptor Information
>2jie Chain A (length=445) Species: 1406 (Paenibacillus polymyxa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTFIFPATFMWGTSTSSYQIEGGTDEGGRTPSIWDTFCQIPGKVIGGDCG
DVACDHFHHFKEDVQLMKQLGFLHYRFSVAWPRIMPAAGIINEEGLLFYE
HLLDEIELAGLIPMLTLYHWDLPQWIEDEGGWTQRETIQHFKTYASVIMD
RFGERINWWNTINEPYCASILGYGTGEHAPGHENWREAFTAAHHILMCHG
IASNLHKEKGLTGKIGITLNMEHVDAASERPEDVAAAIRRDGFINRWFAE
PLFNGKYPEDMVEWYGTYLNGLDFVQPGDMELIQQPGDFLGINYYTRSII
RSTNDASLLQVEQVHMEEPVTDMGWEIHPESFYKLLTRIEKDFSKGLPIL
ITENGAAMRDELVNGQIEDTGRHGYIEEHLKACHRFIEEGGQLKGYFVWS
FLDNFEWAWGYSKRFGIVHINYETQERTPKQSALWFKQMMAKNGF
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 chain2jie Chain A Residue 1449 [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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PDB2jie Crystal Structures of Paenibacillus Polymyxa Beta-Glucosidase B Complexes Reveal the Molecular Basis of Substrate Specificity and Give New Insights Into the Catalytic Machinery of Family I Glycosidases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q22 H122 N166 E167 Y298 E356 W402 E409 F418
Binding residue
(residue number reindexed from 1)		Q19 H119 N163 E164 Y295 E353 W399 E406 F415
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R79 H122 E167 C170 N296 Y298 E356
Catalytic site (residue number reindexed from 1) R76 H119 E164 C167 N293 Y295 E353
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0016052 carbohydrate catabolic process
GO:0030245 cellulose catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2jie, PDBe:2jie, PDBj:2jie
PDBsum2jie
PubMed17585934
UniProtP22505|BGLB_PAEPO Beta-glucosidase B (Gene Name=bglB)

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