Structure of PDB 3h3k Chain A Binding Site BS02

Receptor Information
>3h3k Chain A (length=528) Species: 1388 (Alicyclobacillus acidocaldarius subsp. acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSIFYNQVGYLISGDKRFWIQAHEPQPFALRTPEGQAVFAGMTKPVGGNW
YVGDFTALRVPGTYTLTVGTLEARVVIHRRAYRDVLEAMLRFFDYQLCGV
VLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPAAK
AVADLLLAHEYFPAALAHVRPMRSVHRAPHLPPALEVAREEIAWLLTMQD
PATGGVYHKVTTPSFPPLDTRPEDDDAPLVLSPISYAATATFCAAMAHAA
LVYRPFDPALSSCCADAARRAYAWLGAHEMQPFHNPDGILTGEYGDAELR
DELLWASCALLRMTGDSAWARVCEPLLDLDLPWELGWADVALYGVMDYLR
TPRAAVSDDVRNKVKSRLLRELDALAAMAESHPFGIPMRDDDFIWGSNMV
LLNRAMAFLLAEGVGVLHPAAHTVAQRAADYLFGANPLGQCYVTGFGQRP
VRHPHHRPSVADDVDHPVPGMVVGGPNRHLQDEIARAQLAGRPAMEAYID
HQDSYSTNEVAVYWNSPAVFVIAALLEA
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 chain3h3k 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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PDB3h3k Crystal structures of A. acidocaldarius endoglucanase Cel9A in complex with Cello-oligosaccharides: strong -1 and -2 subsites mimic cellobiohydrolase activity
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W343 W401 Y519
Binding residue
(residue number reindexed from 1)		W337 W395 Y513
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D143 D146 Y300 E515
Catalytic site (residue number reindexed from 1) D137 D140 Y294 E509
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:3h3k, PDBe:3h3k, PDBj:3h3k
PDBsum3h3k
PubMed19729024
UniProtQ9AJS0

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