PDB Entry (6u83)

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Visualizer: MichelaNGLo

PDB ID: 6u83 Resolution: 2.36 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
Protein Name: Outer membrane associated protein
Protein Class: TRANSPORTER
Uniprot ID/ACC: Q5NH85 (Q5NH85_FRATT) Organism: Francisella tularensis
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 347.648 Depth: 13.3026
Hydrophobicity: 0.67 Drug Score: 0.507263
Pocket Similarity: Calculate
Ligand
Ligand Name:   4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID
HET ID:   EPE PubChem:   23830, 23831, 3275884
DrugBank:   - ChEMBL:   CHEMBL1232545
Canonical SMILES:   OCCN1CCN(CC1)CCS(=O)(=O)O
Standard InChI:   InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
Molecular Formula:   C8H18N2O4S Mol. Weight:   238.30452 Heavy Atoms:   15
Charge:   0 Is Chiral:   False logP:   -0.5593
HBD:   2 HBA:   6 TPSA:   89.46
#Bonds:   15 #Rotatable Bonds:   5 Shape Complexity:   1.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-