PDB Entry (1a99)

Download

Visualizer: MichelaNGLo

PDB ID: 1a99 Resolution: 2.2 Å Exp. Method: X-RAY DIFFRACTION
PMID: 9651355 DOI: 10.1074/jbc.273.28.17604
Protein
Protein Name: Putrescine-binding periplasmic protein
Protein Class: TRANSPORTER
Uniprot ID/ACC: P31133 (POTF_ECOLI) Organism: Escherichia coli
Gene Symbol: - Gene ID: 48136163
Pocket Descriptors
Volume: 175.744 Depth: 26.6404
Hydrophobicity: 0.708772 Drug Score: 0.00531018
Pocket Similarity: Calculate
Ligand
Ligand Name:   1,4-DIAMINOBUTANE
HET ID:   PUT PubChem:   1045
DrugBank:   DB01917 ChEMBL:   CHEMBL46257
Canonical SMILES:   NCCCCN
Standard InChI:   InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Molecular Formula:   C4H12N2 Mol. Weight:   88.15148 Heavy Atoms:   6
Charge:   0 Is Chiral:   False logP:   1.0846
HBD:   2 HBA:   2 TPSA:   52.04
#Bonds:   5 #Rotatable Bonds:   3 Shape Complexity:   1.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Kd : 2000 nM
Binding MOAD Kd : 2000 nM