Structure of PDB 4m81 Chain A Binding Site BS01

Receptor Information
>4m81 Chain A (length=394) Species: 237561 (Candida albicans SC5314) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQ
TLGKEAALRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDND
PYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQ
NGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQF
FLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQ
VFSGGELSRNINDHISVACNWGWDAKKESHWNVAGSWSAALTDCAKWLNG
VNRGARYEGAYDNAPYIGSCQPLLDISQWSDEHKTDTRRYIEAQLDAFEY
TGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH
Ligand information
Ligand IDGLF
InChIInChI=1S/C6H11FO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyATMYEINZLWEOQU-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)F)O)O)O)O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)F)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](F)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04FC1OC(C(O)C(O)C1O)CO
FormulaC6 H11 F O5
Namealpha-D-glucopyranosyl fluoride;
1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE;
alpha-D-glucosyl fluoride;
D-glucosyl fluoride;
glucosyl fluoride
ChEMBL
DrugBank
ZINCZINC000005131876
PDB chain4m81 Chain A Residue 501 [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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PDB4m81 Major Change in Regiospecificity for the Exo-1,3-beta-glucanase from Candida albicans following Its Conversion to a Glycosynthase.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		E27 Y29 H135 N146 E192 Y255 S292 W363 W373
Binding residue
(residue number reindexed from 1)		E21 Y23 H129 N140 E186 Y249 S286 W357 W367
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E192 S292
Catalytic site (residue number reindexed from 1) E186 S286
Enzyme Commision number 2.4.1.-
3.2.1.58: glucan 1,3-beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004338 glucan exo-1,3-beta-glucosidase activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016740 transferase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0050839 cell adhesion molecule binding
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0006696 ergosterol biosynthetic process
GO:0007155 cell adhesion
GO:0009251 glucan catabolic process
GO:0031505 fungal-type cell wall organization
GO:0031589 cell-substrate adhesion
GO:0044011 single-species biofilm formation on inanimate substrate
GO:0044042 glucan metabolic process
GO:0044407 single-species biofilm formation in or on host organism
GO:0071555 cell wall organization
Cellular Component
GO:0005576 extracellular region
GO:0009986 cell surface
GO:1903561 extracellular vesicle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4m81, PDBe:4m81, PDBj:4m81
PDBsum4m81
PubMed24804868
UniProtP29717|EXG1_CANAL Glucan 1,3-beta-glucosidase (Gene Name=XOG1)

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