Structure of PDB 2wyn Chain B Binding Site BS02

Receptor Information
>2wyn Chain B (length=503) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETPVTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRM
QQNQSGFDLRHFVNVNFTLPKYVPPEGQSLREHIDGLWPVLTRSTENTEK
WDSLLPLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFA
HEIDTYGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQ
KEYAYWMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDI
ATAKSNPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPV
DLNSLMFKMEKILARASKAAGDNAMANQYETLANARQKGIEKYLWNDQQG
WYADYDLKSHKVRNQLTAAALFPLYVNAAAKDRANKMATATKTHLLQPGG
LNTTSVKSGQQWDAPNGWAPLQWVATEGLQNYGQKEVAMDISWHFLTNVQ
HTYDREKKLVEKYDVSTTYPLQDGFGWTNGVTLKMLDLICPKEQPCDNVP
ATR
Ligand information
Ligand IDGLC
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-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain2wyn Chain B Residue 1548 [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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PDB2wyn Casuarine-6-O-alpha-D-glucoside and its analogues are tight binding inhibitors of insect and bacterial trehalases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R152 Y157 N196 Y202 R205 E279
Binding residue
(residue number reindexed from 1)		R117 Y122 N161 Y167 R170 E244
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.55,Ki=2.8uM
Enzymatic activity
Enzyme Commision number 3.2.1.28: alpha,alpha-trehalase.
Gene Ontology
Molecular Function
GO:0004555 alpha,alpha-trehalase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005991 trehalose metabolic process
GO:0005993 trehalose catabolic process
GO:0006974 DNA damage response
GO:0071474 cellular hyperosmotic response
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wyn, PDBe:2wyn, PDBj:2wyn
PDBsum2wyn
PubMed20461849
UniProtP13482|TREA_ECOLI Periplasmic trehalase (Gene Name=treA)

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