Structure of PDB 5mb1 Chain B Binding Site BS04

Receptor Information
>5mb1 Chain B (length=114) Species: 208963 (Pseudomonas aeruginosa UCBPP-PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATQGVFTLPANTQFGVTAFANSAGTQTVNVQVNNETVATFTGQSTNNAII
GSKVLNSGGGGKVQILVSVNGRSSDLVSAQVILANELNFALVGSEDSTDN
DYNDAVVVINWPLG
Ligand information
Ligand ID7KT
InChIInChI=1S/C10H15NO2S/c1-7-5-8(2)10(9(3)6-7)14(12,13)11-4/h5-6,11H,1-4H3
InChIKeyMIMYTDNFDINXHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN[S](=O)(=O)c1c(C)cc(C)cc1C
OpenEye OEToolkits 2.0.6Cc1cc(c(c(c1)C)S(=O)(=O)NC)C
FormulaC10 H15 N O2 S
Name~{N},2,4,6-tetramethylbenzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000000305130
PDB chain5mb1 Chain B Residue 204 [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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PDB5mb1 Glycomimetic, Orally Bioavailable LecB Inhibitors Block Biofilm Formation of Pseudomonas aeruginosa.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		G24 D96
Binding residue
(residue number reindexed from 1)		G24 D96
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.60,Kd=0.253uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5mb1, PDBe:5mb1, PDBj:5mb1
PDBsum5mb1
PubMed29272578
UniProtA0A0H2ZE85

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