Structure of PDB 2jjb Chain A Binding Site BS02

Receptor Information
>2jjb Chain A (length=504) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTPQPPDILLGPLFNDVQNAKLFPDQKTFADAVPNSDPLMILADYRMQQN
QFDLRHFVNVNFTLPKYVPPEGQSLREHIDGLWPVLTRSTENTEKWDSLL
PLPEPYVVPGGRFREVYYWDSYFTMLGLAESGHWDKVADMVANFAHEIDT
YGHIPNGNRSYYLSRSQPPFFALMVELLAQHEGDAALKQYLPQMQKEYAY
WMDGVENLQAGQQEKRVVKLQDGTLLNRYWDDRDTPRPESWVEDIATAKS
NPNRPATEIYRDLRSAAASGWDFSSRWMDNPQQLNTLRTTSIVPVDLNSL
MFKMEKILARASKAAGDNAMANQYETLANARQKGIEKYLWNDQQGWYADY
DLKSHKVRNQLTAAALFPLYVNAAAKDRANKMATATKTHLLQPGGLNTTS
VKSGQQWDAPNGWAPLQWVATEGLQNYGQKEVAMDISWHFLTNVQHTYDR
EKKLVEKYDVSTTGTGGGEYPLQDGFGWTNGVTLKMLDLICPKEQPCDNV
PATR
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 chain2jjb Chain A 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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PDB2jjb Total Syntheses of Casuarine and its 6-O-Alpha-Glucoside: Complementary Inhibition Towards Glycoside Hydrolases of the Gh31 and Gh37 Families.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R152 Y157 N196 Y202 R205 R277 E279 D312
Binding residue
(residue number reindexed from 1)		R112 Y117 N156 Y162 R165 R237 E239 D272
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=7.92,Ki=12nM
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:2jjb, PDBe:2jjb, PDBj:2jjb
PDBsum2jjb
PubMed19123216
UniProtP13482|TREA_ECOLI Periplasmic trehalase (Gene Name=treA)

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