Structure of PDB 4xxh Chain B Binding Site BS02

Receptor Information
>4xxh Chain B (length=255) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDKVVAIIVTRLDSLSENLAVQTMLPAFYEQGYDPIMMESQFSPQLVAEH
LGVLKRRNIDGVVLFGFTGITEEMLAHWQSSLVLLARDAKGFASVCYDDE
GAIKILMQRLYDQGHRNISYLGVPHSDVTTGKRRHEAYLAFCKAHKLHPV
AALPGLAMKQGYENVAKVITPETTALLCATDTLALGASKYLQEQRIDTLQ
LASVGNTPLMKFLHPEIVTVDPGYAEAGRQAACQLIAQVTGRSEPQQIII
PATLS
Ligand information
Ligand IDG6P
InChIInChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
InChIKeyNBSCHQHZLSJFNQ-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
ACDLabs 10.04O=P(O)(O)OCC1OC(O)C(O)C(O)C1O
FormulaC6 H13 O9 P
Name6-O-phosphono-alpha-D-glucopyranose;
ALPHA-D-GLUCOSE-6-PHOSPHATE;
6-O-phosphono-alpha-D-glucose;
6-O-phosphono-D-glucose;
6-O-phosphono-glucose
ChEMBL
DrugBankDB02007
ZINCZINC000003875375
PDB chain4xxh Chain D Residue 2 [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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PDB4xxh CRYSTAL STRUCTURE OF THE EFFECTOR-BINDING DOMAIN OF THE TREHALOSE-REPRESSOR OF ESCHERICHIA COLI, A MEMBER OF THE LACI FAMILY, IN ITS COMPLEXES WITH INDUCER TREHALOSE-6-PHOSPHATE AND NONINDUCER TREHALOSE.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R71 S74 S76 R194 T240 T242 Y284
Binding residue
(residue number reindexed from 1)		R11 S14 S16 R134 T180 T182 Y224
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0005991 trehalose metabolic process
GO:0045892 negative regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:4xxh, PDBe:4xxh, PDBj:4xxh
PDBsum4xxh
PubMed9865945
UniProtP36673|TRER_ECOLI HTH-type transcriptional regulator TreR (Gene Name=treR)

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