Structure of PDB 4lk6 Chain A Binding Site BS02

Receptor Information
>4lk6 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 IDLRD
InChIInChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
InChIKeyQXTPRQZMDKBTAI-XDHOZWIPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)/C(=C/2\C=CC(=O)C(=C2)Cl)/c3ccc(c(c3)Cl)O)S(=O)(=O)O
CACTVS 3.385Oc1ccc(cc1Cl)C(=C2C=CC(=O)C(=C2)Cl)c3ccccc3[S](O)(=O)=O
CACTVS 3.385Oc1ccc(cc1Cl)C(=C\2C=CC(=O)C(=C\2)Cl)/c3ccccc3[S](O)(=O)=O
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C(=C2C=CC(=O)C(=C2)Cl)c3ccc(c(c3)Cl)O)S(=O)(=O)O
ACDLabs 12.01ClC3=CC(=C(/c1ccc(O)c(Cl)c1)c2ccccc2S(=O)(=O)O)\C=CC3=O
FormulaC19 H12 Cl2 O5 S
Name2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid;
Chlorophenol Red
ChEMBL
DrugBank
ZINCZINC000016448889
PDB chain4lk6 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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PDB4lk6 CH-pi "T-Shape" Interaction with Histidine Explains Binding of Aromatic Galactosides to Pseudomonas aeruginosa Lectin LecA
Resolution2.859 Å
Binding residue
(original residue number in PDB)		H50 Q53
Binding residue
(residue number reindexed from 1)		H50 Q53
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.20,Kd=6.3uM
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:4lk6, PDBe:4lk6, PDBj:4lk6
PDBsum4lk6
PubMed23869965
UniProtQ05097|PA1L_PSEAE PA-I galactophilic lectin (Gene Name=lecA)

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