PDB Entry (1r9q)

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Visualizer: MichelaNGLo

PDB ID: 1r9q Resolution: 2.05 Å Exp. Method: X-RAY DIFFRACTION
PMID: 14612446 DOI: 10.1074/jbc.M309771200
Protein
Protein Name: Glycine betaine/proline betaine-binding periplasmic protein
Protein Class: SIGNALING PROTEIN
Uniprot ID/ACC: P0AFM2 (PROX_ECOLI) Organism: Escherichia coli
Gene Symbol: - Gene ID: 52077917
Pocket Descriptors
Volume: 809.344 Depth: 24.1661
Hydrophobicity: 0.721239 Drug Score: 0.551462
Pocket Similarity: Calculate
Ligand
Ligand Name:   1,1-DIMETHYL-PROLINIUM
HET ID:   PBE PubChem:   448301
DrugBank:   - ChEMBL:   CHEMBL1181353
Canonical SMILES:   OC(=O)[C@@H]1CCC[N+]1(C)C
Standard InChI:   InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1
Molecular Formula:   C7H14NO2+ Mol. Weight:   144.19156 Heavy Atoms:   10
Charge:   1 Is Chiral:   True logP:   0.2686
HBD:   1 HBA:   2 TPSA:   37.3
#Bonds:   11 #Rotatable Bonds:   1 Shape Complexity:   0.85714287
Stereocomplexity:   0.14285715 Ligand Type:   Small Molecule
Binding Affinity
-