PDB Entry (6j27)

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Visualizer: MichelaNGLo

PDB ID: 6j27 Resolution: 1.66 Å Exp. Method: X-RAY DIFFRACTION
PMID: 31162806 DOI: 10.1111/febs.14949
Protein
Protein Name: N(4)-bis(aminopropyl)spermidine synthase
Protein Class: TRANSFERASE
Uniprot ID/ACC: Q72L89 (Q72L89_THET2) Organism: Thermus thermophilus
Gene Symbol: - Gene ID: 3168348
Pocket Descriptors
Volume: 276.608 Depth: 22.3437
Hydrophobicity: 0.634855 Drug Score: 0.00258548
Pocket Similarity: Calculate
Ligand
Ligand Name:   N,N-bis(3-aminopropyl)butane-1,4-diamine
HET ID:   N4P PubChem:   10420404
DrugBank:   - ChEMBL:   -
Canonical SMILES:   NCCCCN(CCCN)CCCN
Standard InChI:   InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2
Molecular Formula:   C10H26N4 Mol. Weight:   202.34024 Heavy Atoms:   14
Charge:   0 Is Chiral:   False logP:   1.8258
HBD:   3 HBA:   4 TPSA:   81.3
#Bonds:   13 #Rotatable Bonds:   10 Shape Complexity:   1.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-