Structure of PDB 2wyn Chain D Binding Site BS02

Receptor Information
>2wyn Chain D (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]
TPVTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQ
QNQSGFDLRHFVNVNFTLPKKYVPPEGQSLREHIDGLWPVLTRSTENTEK
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 D Residue 1548 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y157 N196 Y202 R205 R277 E279
Binding residue
(residue number reindexed from 1)		Y122 N161 Y167 R170 R242 E244
Annotation score5
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

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Molecular Function
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Biological Process
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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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