Structure of PDB 4yw6 Chain B Binding Site BS02

Receptor Information
>4yw6 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 IDG0P
InChIInChI=1S/C23H35N3O8/c24-10-2-1-5-16(22(32)26-11-3-4-12-26)25-21(31)14-6-8-15(9-7-14)33-23-20(30)19(29)18(28)17(13-27)34-23/h6-9,16-20,23,27-30H,1-5,10-13,24H2,(H,25,31)/t16-,17+,18-,19-,20+,23+/m0/s1
InChIKeyGCYOKNSMKQYQAG-YWAVYKJCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NCCCC[C@H](NC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1)C(=O)N3CCCC3
CACTVS 3.385NCCCC[CH](NC(=O)c1ccc(O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1)C(=O)N3CCCC3
ACDLabs 12.01C1CCCN1C(=O)C(CCCCN)NC(=O)c2ccc(cc2)OC3OC(CO)C(C(C3O)O)O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NC(CCCCN)C(=O)N2CCCC2)OC3C(C(C(C(O3)CO)O)O)O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N[C@@H](CCCCN)C(=O)N2CCCC2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
FormulaC23 H35 N3 O8
NameN-[(2S)-6-amino-1-oxo-1-(pyrrolidin-1-yl)hexan-2-yl]-4-(beta-D-galactopyranosyloxy)benzamide
ChEMBL
DrugBank
ZINCZINC000263620451
PDB chain4yw6 Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yw6 Structural Insight into Multivalent Galactoside Binding to Pseudomonas aeruginosa Lectin LecA.
Resolution1.4 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
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:4yw6, PDBe:4yw6, PDBj:4yw6
PDBsum4yw6
PubMed26295304
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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