Structure of PDB 1rpj Chain A Binding Site BS01

Receptor Information
>1rpj Chain A (length=288) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAEYAVVLKTLSNPFWVDMKKGIEDEAKTLGVSVDIFASPSEGDFQSQLQ
LFEDLSNKNYKGIAFAPLSSVNLVMPVARAWKKGIYLVNLDEKIDMDNLK
KAGGNVEAFVTTDNVAVGAKGASFIIDKLGAEGGEVAIIEGKAGNASGEA
RRNGATEAFKKASQIKLVASQPADWDRIKALDVATNVLQRNPNIKAIYCA
NDTMAMGVAQAVANAGKTGKVLVVGTDGIPEARKMVEAGQMTATVAQNPA
DIGATGLKLMVDAEKSGKVIPLDKAPEFKLVDSILVTQ
Ligand information
Ligand IDALL
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-QZABAPFNSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1(C(C(C(C(CO)O1)O)O)O)O
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
FormulaC6 H12 O6
Namebeta-D-allopyranose;
beta-D-allose;
D-allose;
allose;
D-ALLOPYRANOSE
ChEMBL
DrugBank
ZINCZINC000004095659
PDB chain1rpj Chain A Residue 291 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rpj Structure of D-allose binding protein from Escherichia coli bound to D-allose at 1.8 A resolution.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K9 N13 F15 E42 D91 S147 R151 W175 N201 D227 Q247
Binding residue
(residue number reindexed from 1)		K9 N13 F15 E42 D91 S147 R151 W175 N201 D227 Q247
Annotation score4
Binding affinityMOAD: Kd=0.33uM
PDBbind-CN: -logKd/Ki=6.48,Kd=0.33uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0048029 monosaccharide binding
Biological Process
GO:0015752 D-ribose transmembrane transport
GO:0015754 D-allose transmembrane 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rpj, PDBe:1rpj, PDBj:1rpj
PDBsum1rpj
PubMed10064713
UniProtP39265|ALSB_ECOLI D-allose-binding periplasmic protein (Gene Name=alsB)

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