Structure of PDB 3fir Chain A Binding Site BS01

Receptor Information
>3fir Chain A (length=231) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVNLYGPGGPHTALKDIANKYSEKTGVKVNVNFGPQATWFEKAKKDADIL
FGASDQSALAIASDFGKDFNVSKIKPLYFREAIILTQKGNPLKIKGLKDL
ANKKVRIVVPEGAGESNTSGTGVWEDMIGRTQDIKTIQNFRNNIVAFVPN
SGSARKLFAQDQADAWITWIDWSKSNPDIGTAVAIEKDLVVYRTFNVIAK
EGASKETQDFIAYLSSKEAKEIFKKYGWREH
Ligand information
Ligand IDB6D
InChIInChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/t4-,7-,8-,9+,10-/m1/s1
InChIKeyNRXWTRNYICXMBF-DAJIKZSHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)O)NC(=O)C)O)NC(=O)C
CACTVS 3.341C[CH]1O[CH](O)[CH](NC(C)=O)[CH](O)[CH]1NC(C)=O
ACDLabs 10.04O=C(NC1C(OC(O)C(NC(=O)C)C1O)C)C
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)C)O)NC(=O)C
CACTVS 3.341C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1NC(C)=O
FormulaC10 H18 N2 O5
Name2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucopyranose;
2,4-bis(acetylamino)-2,4,6-trideoxy-beta-D-glucopyranose;
2,4-diacetamido-2,4,6-trideoxy-beta-D-glucopyranose;
bacillosamine;
2,4-bisacetamido-2,4,6-trideoxy-beta-D-glucose;
2,4-bisacetamido-2,4,6-trideoxy-D-glucose;
2,4-bisacetamido-2,4,6-trideoxy-glucose
ChEMBL
DrugBank
ZINCZINC000058633523
PDB chain3fir Chain C Residue 1 [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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PDB3fir Specificity of Campylobacter jejuni adhesin PEB3 for phosphates and structural differences among its ligand complexes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)
N90 S92
Binding residue
(residue number reindexed from 1)
N70 S72
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0140104 molecular carrier activity
Biological Process
GO:1902358 sulfate transmembrane transport

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Molecular Function

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Biological Process
External links
PDB RCSB:3fir, PDBe:3fir, PDBj:3fir
PDBsum3fir
PubMed19236052
UniProtQ0PBL7

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