Structure of PDB 3wwg Chain B Binding Site BS01

Receptor Information
>3wwg Chain B (length=542) Species: 5061 (Aspergillus niger) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FMAVTANNSQLLTWWHNTGEINTQTPVADGNVRQSGLYSVKVQTTPASSS
LYYDSFVYLAIPGNGMSDQLQYTQGYNQTQAWTSFLYSHDATVKISRNGS
ANSNVVIRPTSLNFPVRYDNQSVYITVPYSPTGYRFSVEFDDDLISLAPS
GARQPENALLIFASPFENSSTKPQPGSPNSIAPAPGRVLGLNTTSASTVV
FNPGVYYFTGHDHMVLSSSVTWVYFAPGAYVKGAVEFLSTASEVKASGHG
VLSGEQYVWYADPDEGYQKASANNNGLRMWRGTLGNSSQTFVLNGVTVSA
PPFNSMDWSGNSLDLITCRVDDYKQVGAFYGQTDGLEMYPGTILQDVFYH
TDDDGLKMYYSNVTARNIVMWKESVAPVVEFGWTPRNTENVLFDNVDVIH
QAYANAGNNPGIFGAVNNYLYAPSSAHSTGNSNMTVRNITWSNFRAEGSS
SALFRINPIQNLDNISIKNVSIESFEPLSINTTESWMPVWYDLNNGKQIT
VTDFSIEGFTVGNTTITASNAASVGRIDGVDPAYAGSVHYID
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 chain3wwg 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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PDB3wwg The side chain of a glycosylated asparagine residue is important for the stability of isopullulanase
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N323 Q351 D353 D372 D373 W402
Binding residue
(residue number reindexed from 1)		N304 Q332 D334 D353 D354 W383
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D353 D372
Catalytic site (residue number reindexed from 1) D334 D353
Enzyme Commision number 3.2.1.57: isopullulanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0051675 isopullulanase activity
Cellular Component
GO:0005576 extracellular region

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3wwg, PDBe:3wwg, PDBj:3wwg
PDBsum3wwg
PubMed25359784
UniProtO00105|IPUA_ASPNG Isopullulanase (Gene Name=ipuA)

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