Structure of PDB 3rx5 Chain A Binding Site BS01

Receptor Information
>3rx5 Chain A (length=530) Species: 1388 (Alicyclobacillus acidocaldarius subsp. acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPKSIFYNQVGYLISGDKRFWIQAHEPQPFALRTPEGQAVFAGMTKPVGG
NWYVGDFTALRVPGTYTLTVGTLEARVVIHRRAYRDVLEAMLRFFDYQLC
GVVLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPA
AKAVADLLLAHEYFPAALAHVRPMRSVHRAPHLPPALEVAREEIAWLLTM
QDPATGGVYHKVTTPSFPPLDTRPEDDDAPLVLSPISYAATATFCAAMAH
AALVYRPFDPALSSCCADAARRAYAWLGAHEMQPFHNPDGILTGEYGDAE
LRDELLWASCALLRMTGDSAWARVCEPLLDLDLPWELGWADVALYGVMDY
LRTPRAAVSDDVRNKVKSRLLRELDALAAMAESHPFGIPMRDDDFIWGSN
MVLLNRAMAFLLAEGVGVLHPAAHTVAQRAADYLFGANPLGQCYVTGFGQ
RPVRHPHHRPSVADDVDHPVPGMVVGGPNRHLQDEIARAQLAGRPAMEAY
IDHQDSYSTNEVAVYWNSPAVFVIAALLEA
Ligand information
Ligand IDBGC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain3rx5 Chain B Residue 2 [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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PDB3rx5 A fortuitous binding of inhibitors-derived isofagomine for inverting GH9 beta-glycosidase
Resolution1.99 Å
Binding residue
(original residue number in PDB)		F221 H461 R463 E515
Binding residue
(residue number reindexed from 1)		F217 H457 R459 E511
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D143 D146 Y300 E515
Catalytic site (residue number reindexed from 1) D139 D142 Y296 E511
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008810 cellulase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0030245 cellulose catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rx5, PDBe:3rx5, PDBj:3rx5
PDBsum3rx5
PubMed21785782
UniProtQ9AJS0

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