Structure of PDB 5d21 Chain A Binding Site BS02

Receptor Information
>5d21 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 ID56N
InChIInChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyNEZJDVYDSZTRFS-YBXAARCKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.9.2c1ccc(cc1)OC2C(C(C(C(O2)CO)O)O)O
ACDLabs 12.01OC1C(OC(C(O)C1O)CO)Oc2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
CACTVS 3.385OC[CH]1O[CH](Oc2ccccc2)[CH](O)[CH](O)[CH]1O
FormulaC12 H16 O6
Namephenyl beta-D-galactopyranoside;
phenyl beta-D-galactoside;
phenyl D-galactoside;
phenyl galactoside
ChEMBLCHEMBL4464291
DrugBank
ZINCZINC000004095887
PDB chain5d21 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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PDB5d21 Multivalency effects on Pseudomonas aeruginosa biofilm inhibition and dispersal by glycopeptide dendrimers targeting lectin LecA.
Resolution1.9 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=8.38,Kd=4.2nM
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:5d21, PDBe:5d21, PDBj:5d21
PDBsum5d21
PubMed26416170
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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