PDB Entry (3jup)

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Visualizer: MichelaNGLo

PDB ID: 3jup Resolution: 1.9 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19876985 DOI: 10.1002/anie.200902997
Protein
Protein Name: Phenazine biosynthesis protein A/B
Protein Class: ISOMERASE
Uniprot ID/ACC: Q396C9 (Q396C9_BURL3) Organism: Burkholderia lata
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 934.784 Depth: 17.6363
Hydrophobicity: 0.699074 Drug Score: 0.817528
Pocket Similarity: Calculate
Ligand
Ligand Name:   5-bromo-2-[(3S)-piperidin-3-ylamino]benzoate
HET ID:   AKD PubChem:   49866628
DrugBank:   - ChEMBL:   CHEMBL1230928
Canonical SMILES:   Brc1ccc(c(c1)C(=O)[O-])N[C@H]1CCCNC1
Standard InChI:   InChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)/p-1/t9-/m0/s1
Molecular Formula:   C12H14BrN2O2- Mol. Weight:   298.15576 Heavy Atoms:   17
Charge:   -1 Is Chiral:   True logP:   1.3783
HBD:   2 HBA:   4 TPSA:   64.19
#Bonds:   19 #Rotatable Bonds:   3 Shape Complexity:   0.41666666
Stereocomplexity:   0.083333336 Ligand Type:   Small Molecule
Binding Affinity
-