Structure of PDB 3zyf Chain D Binding Site BS02

Receptor Information
>3zyf Chain D (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 ID147
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyIFBHRQDFSNCLOZ-YBXAARCKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
ACDLabs 10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C(O)C1O)CO)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
CACTVS 3.341OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
FormulaC12 H15 N O8
Name4-nitrophenyl beta-D-galactopyranoside;
1-O-[P-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
4-nitrophenyl beta-D-galactoside;
4-nitrophenyl D-galactoside;
4-nitrophenyl galactoside
ChEMBLCHEMBL157265
DrugBankDB02632
ZINCZINC000003956718
PDB chain3zyf Chain D Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zyf A Glycopeptide Dendrimer Inhibitor of the Galactose-Specific Lectin Leca and of Pseudomonas Aeruginosa Biofilms.
Resolution1.944 Å
Binding residue
(original residue number in PDB)		Y36 H50 D100 T104 N107
Binding residue
(residue number reindexed from 1)		Y36 H50 D100 T104 N107
Annotation score1
Binding affinityMOAD: Kd=14.1uM
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:3zyf, PDBe:3zyf, PDBj:3zyf
PDBsum3zyf
PubMed21919164
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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