Structure of PDB 3wnn Chain B Binding Site BS01

Receptor Information
>3wnn Chain B (length=698) Species: 1397 (Niallia circulans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GIERVFTDKARYNPGDAVSIRVQAKNGTGSSWSGAARLEIFHLENSVYTS
SQSLSLTNGQSTTLTFTWTAPSTDFRGYFVRIDAGTLGQGATAIDVSSDF
TKYPRYGYISEFESGETALESKAKVDQLAQDYHINAWQFYDWMWRHDKMI
KRTGGSIDSTWLDLFNREISWSTLQNQIDAVHDVNGKAMAYAMIYASREN
YSPLGISPTWGIYEDSSHTNQFDVDFGDGSTYLYMFDPQNPNWQNYIHAE
YIDSINTAGFDGIHVAQMGQRSNVYDYNGNSIDLSTRFSPFLDQAKSVLS
ANNPARDNLTYNIVDGTVNGWAVNDVSKNADLDFLYSEIWYLSDSYNQLK
NYIEQLRANGGNKAVVLAAYMNYADNAGTRYEAESASMTNVSTNTNHAGY
TGSGFVDQFASTGDKVSFAINAPEAGDYSLVFRYGNNTGANSTLNLYVDG
NFVQKLYFFNQSSWGTWKHDAWYQVPLTQGAHTVELRYESGNVGAVNLDS
LTLGTFDEHSVRLADAMMSASGATHIELGDDNQMLPHEYYPNRSKTMRSS
LKNAMKDHYNFITAYENLLFDSDVVPNDTGSQFVNLTGVSASGDGSANTV
WYINKRTSDYNIVHLINLLGNDNQWRNTASQPSFQTNLPAKIYIGADETI
SDVYLASPDLSGGETQELAFTSGTDAGGKYVSFTVPELKYWNMIYMLE
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 chain3wnn Chain E Residue 1 [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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PDB3wnn Structural elucidation of the cyclization mechanism of alpha-1,6-glucan by Bacillus circulans T-3040 cycloisomaltooligosaccharide glucanotransferase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y182 Y233 Q309 N354 E380 E580
Binding residue
(residue number reindexed from 1)		Y140 Y191 Q267 N312 E338 E538
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.248: cycloisomaltooligosaccharide glucanotransferase.
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding

View graph for
Molecular Function
External links
PDB RCSB:3wnn, PDBe:3wnn, PDBj:3wnn
PDBsum3wnn
PubMed24616103
UniProtP94286|CTA1_NIACI Cycloisomaltooligosaccharide glucanotransferase

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