Structure of PDB 4m81 Chain A Binding Site BS02

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 IDPNW
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
InChIKeyIFBHRQDFSNCLOZ-RMPHRYRLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.370OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
FormulaC12 H15 N O8
Name4-nitrophenyl beta-D-glucopyranoside;
4'-NITROPHENYL-BETA-D-GLUCOPYRANOSIDE;
4-nitrophenyl beta-D-glucoside;
4-nitrophenyl D-glucoside;
4-nitrophenyl glucoside
ChEMBLCHEMBL152723
DrugBank
ZINCZINC000004028812
PDB chain4m81 Chain A Residue 502 [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)		F144 L194 P196 F229 F258
Binding residue
(residue number reindexed from 1)		F138 L188 P190 F223 F252
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

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Molecular Function
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Biological Process
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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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