Structure of PDB 6bgc Chain A Binding Site BS01

Receptor Information
>6bgc Chain A (length=364) Species: 243276 (Treponema pallidum subsp. pallidum str. Nichols) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRDKPLVFFNRQPSDPLTGKVDMAAMNWNDKTYYVGFDAKFGGSIQGKMI
LDFLASSESSVDRNGDGIIGYVLCIGDVGHNDSKVRTEGIRRALGTWTGS
SDPGQAKEGQAVVGGKSYKVVELEGKAMTGTDGSTANTNSATESMGSWVA
KFADKIDLVISNNDGMAMGCLQASNYPRGLPIFGYDANADAVESVGKGEL
TGTVSQNVDAQAVAVLQIIRNLLDGSSGEDVVANGISRPDAHGNKISAPV
QYWEDVKAIMADNSEVTSANWKEYRDAGVRQVSAPTKKVLLTVHNASNDF
LASAYLPALKHYAPLLNVDLTVVQGDGQNELSCLDKFTNLDMFDAFAVNM
VKTNSGADYTDKLK
Ligand information
Ligand IDBGC
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-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain6bgc Chain A Residue 401 [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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PDB6bgc Crystal structures of MglB-2 (TP0684), a topologically variant d-glucose-binding protein from Treponema pallidum, reveal a ligand-induced conformational change.
Resolution2.082 Å
Binding residue
(original residue number in PDB)		N19 R20 R95 N172 D195 Q215 H307 N311
Binding residue
(residue number reindexed from 1)		N10 R11 R86 N163 D186 Q206 H294 N298
Annotation score4
Binding affinityMOAD: Kd=12.7uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Cellular Component
GO:0005886 plasma membrane
GO:0030288 outer membrane-bounded periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:6bgc, PDBe:6bgc, PDBj:6bgc
PDBsum6bgc
PubMed29318719
UniProtQ08255|MGLB_TREPA Glucose/galactose-binding lipoprotein (Gene Name=mglB)

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