Structure of PDB 4a6s Chain B Binding Site BS02

Receptor Information
>4a6s Chain B (length=121) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREH
PDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYND
VPGTYGNNSGSFSVNIGKDQS
Ligand information
Ligand IDGS9
InChIInChI=1S/C16H18O5S/c17-8-12-13(18)14(19)15(20)16(21-12)22-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16+/m1/s1
InChIKeyUTPJJZURVZIAID-CWVYHPPDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](Sc2ccc3ccccc3c2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 12.01S(c1ccc2c(c1)cccc2)C3OC(C(O)C(O)C3O)CO
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)SC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.9.2c1ccc2cc(ccc2c1)S[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
FormulaC16 H18 O5 S
Namenaphthalen-2-yl 1-thio-beta-D-galactopyranoside;
naphthalen-2-yl 1-thio-beta-D-galactoside;
naphthalen-2-yl 1-thio-D-galactoside;
naphthalen-2-yl 1-thio-galactoside
ChEMBLCHEMBL3590184
DrugBank
ZINCZINC000095920922
PDB chain4a6s Chain B Residue 1123 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a6s Aromatic Thioglycoside Inhibitors Against the Virulence Factor Leca from Pseudomonas Aeruginosa.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y36 P38 H50 P51 Q53 D100 V101 T104 N107
Binding residue
(residue number reindexed from 1)		Y36 P38 H50 P51 Q53 D100 V101 T104 N107
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Biological Process
GO:0007157 heterophilic cell-cell adhesion via plasma membrane cell adhesion molecules
Cellular Component
GO:0005737 cytoplasm
GO:0009986 cell surface
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4a6s, PDBe:4a6s, PDBj:4a6s
PDBsum4a6s
PubMed24057051
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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