PDB Entry (2pvu)

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Visualizer: MichelaNGLo

PDB ID: 2pvu Resolution: 1.79 Å Exp. Method: X-RAY DIFFRACTION
PMID: 18022195 DOI: 10.1016/j.jmb.2007.10.049
Protein
Protein Name: ArtJ
Protein Class: TRANSPORTER
Uniprot ID/ACC: D0VWX8 (D0VWX8_GEOSE) Organism: Geobacillus stearothermophilus
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 601.344 Depth: 19.7747
Hydrophobicity: 0.648485 Drug Score: 0.313717
Pocket Similarity: Calculate
Ligand
Ligand Name:   LYSINE
HET ID:   LYS PubChem:   24848423, 5460926, 641599
DrugBank:   - ChEMBL:   CHEMBL1234128
Canonical SMILES:   [NH3+]CCCC[C@@H](C(=O)O)N
Standard InChI:   InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1
Molecular Formula:   C6H15N2O2+ Mol. Weight:   147.1955 Heavy Atoms:   10
Charge:   1 Is Chiral:   True logP:   -0.4892
HBD:   3 HBA:   3 TPSA:   90.96
#Bonds:   13 #Rotatable Bonds:   5 Shape Complexity:   0.8333333
Stereocomplexity:   0.16666667 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Kd : 490 nM
Binding MOAD Kd : 490 nM