Structure of PDB 3rwk Chain X Binding Site BS02

Receptor Information
>3rwk Chain X (length=493) Species: 5058 (Aspergillus ficuum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSNDYRPSYHFTPDQYWMNEPNGLIKIGSTWHLFFQHNPTANVWGNICWG
HATSTDLMHWAHKPTAIADENGVEAFTGTAYYDPNNTSGLGDSANPPYLA
WFTGYTTSSQTQDQRLAFSVDNGATWTKFQGNPIISTSQEAPHDITGGLE
SRDPKVFFHRQSGNWIMVLAHGGQDKLSFWTSADTINWTWQSDLKSTSIN
GLSSDITGWEVPDMFELPVEGTEETTWVVMMTPAEGSPAGGNGVLAITGS
FDGKSFTADPVDASTMWLDNGRDFDGALSWVNVPASDGRRIIAAVMNSYG
SNPPTTTWKGMLSFPRTLSLKKVGTQQHFVQQPITELDTISTSLQILANQ
TITPGQTLLSSIRGTALDVRVAFYPDAGSVLSLAVRKGASEQTVIKYTQS
DATLSVDRTESGDISYDPAAGGVHTAKLEEDGTGLVSIRVLVDTCSVEVF
GGQGEAVISDLIFPSDSSDGLALEVTGGNAVLQSVDVRSVSLE
Ligand information
Ligand IDMAN
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-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain3rwk Chain A 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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PDB3rwk First crystal structure of an endo-inulinase, INU2, from Aspergillus ficuum: Discovery of an extra-pocket in the catalytic domain responsible for its endo-activity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R295 D440 P441
Binding residue
(residue number reindexed from 1)		R272 D417 P418
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.7: inulinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rwk, PDBe:3rwk, PDBj:3rwk
PDBsum3rwk
PubMed22750808
UniProtO94220|INU2_ASPFI Extracellular endo-inulinase inu2 (Gene Name=inu2)

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