Structure of PDB 3vl9 Chain A Binding Site BS01

Receptor Information
>3vl9 Chain A (length=222) Species: 5053 (Aspergillus aculeatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LQRRSDFCGQWDTATAGDFTLYNDLWGESAGTGSQCTGVDSYSGDTIAWH
TSWSWSGGSSSVKSYVNAALTFTPTQLNCISSIPTTWKWSYSGSSIVADV
AYDTFLAETASGSSKYEIMVWLAALGGAGPISSTGSTIATPTIAGVNWKL
YSGPNGDTTVYSFVADSTTESFSGDLNDFFTYLVDNEGVSDELYLTTLEA
GTEPFTGSNAKLTVSEYSISIE
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 chain3vl9 Chain C 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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PDB3vl9 Structural basis for inhibition of xyloglucan-specific endo-beta-1,4-glucanase (XEG) by XEG-protein inhibitor
Resolution1.2 Å
Binding residue
(original residue number in PDB)		W28 Y67 E119 M121 N157 E205
Binding residue
(residue number reindexed from 1)		W26 Y65 E117 M119 N155 E203
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E119 E205
Catalytic site (residue number reindexed from 1) E117 E203
Enzyme Commision number 3.2.1.151: xyloglucan-specific endo-beta-1,4-glucanase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008810 cellulase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0033946 xyloglucan-specific endo-beta-1,4-glucanase activity
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0071555 cell wall organization
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vl9, PDBe:3vl9, PDBj:3vl9
PDBsum3vl9
PubMed22496365
UniProtO94218|XGEA_ASPAC Xyloglucan-specific endo-beta-1,4-glucanase A (Gene Name=xgeA)

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