Structure of PDB 4yw6 Chain A Binding Site BS02

Receptor Information
>4yw6 Chain A (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 A 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
Binding affinityPDBbind-CN: -logKd/Ki=7.08,Kd=83nM
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
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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