Structure of PDB 3zyh Chain A Binding Site BS02

Receptor Information
>3zyh Chain A (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 IDG0S
InChIInChI=1S/C9H16O7S/c10-3-4-6(13)7(14)8(15)9(16-4)17-2-1-5(11)12/h4,6-10,13-15H,1-3H2,(H,11,12)/t4-,6+,7+,8-,9+/m1/s1
InChIKeyXMQYQVUZHDCFEM-MRCFXUCSSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[CH]1O[CH](SCCC(O)=O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1O[C@@H](SCCC(O)=O)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 12.01O=C(O)CCSC1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.9.2C(CSC1C(C(C(C(O1)CO)O)O)O)C(=O)O
OpenEye OEToolkits 1.9.2C(CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)O
FormulaC9 H16 O7 S
Name3-(beta-D-galactopyranosylthio)propanoic acid;
3-(beta-D-galactosylthio)propanoic acid;
3-(D-galactosylthio)propanoic acid;
3-(galactosylthio)propanoic acid
ChEMBL
DrugBank
ZINCZINC000059874097
PDB chain3zyh Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zyh A Glycopeptide Dendrimer Inhibitor of the Galactose Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms
Resolution1.501 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=4.29,Kd=51.5uM
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:3zyh, PDBe:3zyh, PDBj:3zyh
PDBsum3zyh
PubMed21919164
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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