Structure of PDB 4cp9 Chain B Binding Site BS03

Receptor Information
>4cp9 Chain B (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 IDCN8
InChIInChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1
InChIKeyVTNMGGUGQYETGZ-SNRMKQJTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC
CACTVS 3.385CCNC(=O)[CH]1C[CH](CN1)NC(=O)[CH](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC
CACTVS 3.385CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC
OpenEye OEToolkits 1.7.6CCNC(=O)C1CC(CN1)NC(=O)C(Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC
ACDLabs 12.01O=C(NCC)C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2ccc(S)cc2)C3
FormulaC22 H32 N8 O3 S
Name(4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide
ChEMBL
DrugBank
ZINCZINC000213028450
PDB chain4cp9 Chain B Residue 1125 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cp9 A Leca Ligand Identified from a Galactoside-Conjugate Array Inhibits Host Cell Invasion by Pseudomonas Aeruginosa.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		E49 H50
Binding residue
(residue number reindexed from 1)		E49 H50
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
View graph for
Cellular Component
External links
PDB RCSB:4cp9, PDBe:4cp9, PDBj:4cp9
PDBsum4cp9
PubMed25044671
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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