Structure of PDB 2qw1 Chain A Binding Site BS01

Receptor Information
>2qw1 Chain A (length=305) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTRIGVTIYKYDDNFMSVVRKAIEQDAKAAPDVQLLMNDSQNDQSKQNDQ
IDVLLAKGVKALAINLVDPAAAGTVIEKARGQNVPVVFFNKEPSRKALDS
YDKAYYVGTDSKESGIIQGDLIAKHWAANQGWDLNKDGQIQFVLLKGEPG
HPDAEARTTYVIKELNDKGIKTEQLQLDTAMWDTAQAKDKMDAWLSGPNA
NKIEVVIANNDAMAMGAVEALKAHNKSSIPVFGVDALPEALALVKSGALA
GTVLNDANNQAKATFDLAKNLADGKGAADGTNWKIDNKVVRVPYVGVDKD
NLAEF
Ligand information
Ligand ID3MG
InChIInChI=1S/C7H14O6/c1-12-6-4(9)3(2-8)13-7(11)5(6)10/h3-11H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1
InChIKeySCBBSJMAPKXHAH-BNWJMWRWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1C(C(OC(C1O)O)CO)O
CACTVS 3.341CO[CH]1[CH](O)[CH](O)O[CH](CO)[CH]1O
ACDLabs 10.04O(C1C(O)C(OC(O)C1O)CO)C
OpenEye OEToolkits 1.5.0CO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O
CACTVS 3.341CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
FormulaC7 H14 O6
Name3-O-methyl-beta-D-glucopyranose;
3-O-methyl-beta-D-glucose;
3-O-methyl-D-glucose;
3-O-methyl-glucose
ChEMBL
DrugBank
ZINCZINC000003861773
PDB chain2qw1 Chain A Residue 310 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2qw1 Structure-based design of a periplasmic binding protein antagonist that prevents domain closure.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H152 W183 N211 D236
Binding residue
(residue number reindexed from 1)		H151 W182 N210 D235
Annotation score1
Binding affinityMOAD: Ki=125uM
PDBbind-CN: -logKd/Ki=3.90,Ki=125uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding
Biological Process
GO:0006935 chemotaxis
GO:0015757 galactose transmembrane transport
GO:0015765 methylgalactoside transport
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2qw1, PDBe:2qw1, PDBj:2qw1
PDBsum2qw1
PubMed19348466
UniProtP0AEE5|MGLB_ECOLI D-galactose/methyl-galactoside binding periplasmic protein MglB (Gene Name=mglB)

[Back to BioLiP]