PDB Entry (5jwi) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 5jwi | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 28588213 | DOI: 10.1038/s41598-017-03220-y | |
Protein |
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Protein Name: Asp/Glu-specific dipeptidyl-peptidase | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: F8WQK8 (DPP11_POREA) | Organism: Porphyromonas endodontalis |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 294.336 | Depth: 27.791 |
Hydrophobicity: 0.665272 | Drug Score: 0.0299527 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: ARGININE | ||
HET ID: ARG | PubChem: 1549073, 5287702, 52941769, 88031296, 59294017, 59904234 | |
DrugBank: DB04027 | ChEMBL: CHEMBL305959 | |
Canonical SMILES: OC(=O)[C@H](CCCNC(=[NH2+])N)N | ||
Standard InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 | ||
Molecular Formula: C6H15N4O2+ | Mol. Weight: 175.2089 | Heavy Atoms: 12 |
Charge: 1 | Is Chiral: True | logP: -1.3666 |
HBD: 5 | HBA: 5 | TPSA: 126.96 |
#Bonds: 14 | #Rotatable Bonds: 6 | Shape Complexity: 0.6666667 |
Stereocomplexity: 0.16666667 | Ligand Type: dipeptide Arg-Glu |
Binding Affinity |
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