Structure of PDB 4ywa Chain B Binding Site BS01

Receptor Information
>4ywa Chain B (length=121) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREH
PDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYND
VPGTYGNNSGSFSVNIGKDQS
Ligand information
Ligand ID4J9
InChIInChI=1S/C40H60N12O24/c53-5-16-21(49-1-12(41-45-49)10-70-39-34(68)29(63)24(58)19(8-56)75-39)26(60)31(65)36(72-16)14-3-51(47-43-14)23-18(7-55)74-38(33(67)28(23)62)52-4-15(44-48-52)37-32(66)27(61)22(17(6-54)73-37)50-2-13(42-46-50)11-71-40-35(69)30(64)25(59)20(9-57)76-40/h1-4,16-40,53-69H,5-11H2/t16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-/m1/s1
InChIKeyVSDJVODUXIZSKO-LYPAKNIXSA-N
SMILES
SoftwareSMILES
c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)c3cn(nn3)[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)n5cc(nn5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)n7cc(nn7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO)CO)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
OC[CH]1O[CH](OCc2cn(nn2)[CH]3[CH](CO)O[CH]([CH](O)[CH]3O)c4cn(nn4)[CH]5O[CH](CO)[CH]([CH](O)[CH]5O)n6cc(nn6)[CH]7O[CH](CO)[CH]([CH](O)[CH]7O)n8cc(CO[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)nn8)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1c(nnn1C2C(OC(C(C2O)O)c3cn(nn3)C4C(OC(C(C4O)O)n5cc(nn5)C6C(C(C(C(O6)CO)n7cc(nn7)COC8C(C(C(C(O8)CO)O)O)O)O)O)CO)CO)COC9C(C(C(C(O9)CO)O)O)O
OC[C@H]1O[C@@H](OCc2cn(nn2)[C@@H]3[C@@H](CO)O[C@H]([C@H](O)[C@H]3O)c4cn(nn4)[C@@H]5O[C@H](CO)[C@H]([C@H](O)[C@H]5O)n6cc(nn6)[C@@H]7O[C@H](CO)[C@H]([C@H](O)[C@H]7O)n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 12.01C9(n2cc(COC1OC(C(O)C(O)C1O)CO)nn2)C(O)C(C(c3cn(nn3)C8C(C(O)C(n7cc(C6OC(C(n4cc(nn4)COC5OC(C(O)C(O)C5O)CO)C(O)C6O)CO)nn7)OC8CO)O)OC9CO)O
FormulaC40 H60 N12 O24
Name(2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol]
ChEMBLCHEMBL3590186
DrugBank
ZINC
PDB chain4ywa Chain A Residue 202 [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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PDB4ywa Structural Insight into Multivalent Galactoside Binding to Pseudomonas aeruginosa Lectin LecA.
Resolution1.192 Å
Binding residue
(original residue number in PDB)		Y36 H50 Q53 D100 T104 N107
Binding residue
(residue number reindexed from 1)		Y36 H50 Q53 D100 T104 N107
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.55,Kd=28nM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ywa, PDBe:4ywa, PDBj:4ywa
PDBsum4ywa
PubMed26295304
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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