Structure of PDB 7z63 Chain CCC Binding Site BS02

Receptor Information
>7z63 Chain CCC (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 IDIE3
InChIInChI=1S/C23H28O10S/c1-29-13-6-5-11(18(25)12-7-14(30-2)22(32-4)15(8-12)31-3)9-17(13)34-23-21(28)20(27)19(26)16(10-24)33-23/h5-9,16,19-21,23-24,26-28H,10H2,1-4H3/t16-,19+,20+,21-,23+/m1/s1
InChIKeyMGBZLSXWJZVCBJ-YNIWLMFPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC
CACTVS 3.385COc1ccc(cc1S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)C(=O)c3cc(OC)c(OC)c(OC)c3
CACTVS 3.385COc1ccc(cc1S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 2.0.7COc1ccc(cc1SC2C(C(C(C(O2)CO)O)O)O)C(=O)c3cc(c(c(c3)OC)OC)OC
FormulaC23 H28 O10 S
Name[3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-4-methoxy-phenyl]-(3,4,5-trimethoxyphenyl)methanone
ChEMBL
DrugBank
ZINC
PDB chain7z63 Chain CCC Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7z63 Discovery of potent 1,1-diarylthiogalactoside glycomimetic inhibitors of Pseudomonas aeruginosa LecA with antibiofilm properties.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y36 P38 H50 P51 Q53 D100 T104 N107
Binding residue
(residue number reindexed from 1)		Y36 P38 H50 P51 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7z63, PDBe:7z63, PDBj:7z63
PDBsum7z63
PubMed36549118
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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