PDB Entry (6gvb) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6gvb | Resolution: 1.8 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30261037 | DOI: 10.1371/journal.pone.0204703 | |
Protein |
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Protein Name: Uncharacterized protein | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: A0A2B7I7A6 (A0A2B7I7A6_CUTAC) | Organism: Cutibacterium acnes |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 70.4 | Depth: 13.4433 |
Hydrophobicity: 0.654762 | Drug Score: 0.116895 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 3[N-MORPHOLINO]PROPANE SULFONIC ACID | ||
HET ID: MPO | PubChem: 2723950, 70807 | |
DrugBank: DB03434 | ChEMBL: CHEMBL1234443 | |
Canonical SMILES: OS(=O)(=O)CCCN1CCOCC1 | ||
Standard InChI: InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11) | ||
Molecular Formula: C7H15NO4S | Mol. Weight: 209.2633 | Heavy Atoms: 13 |
Charge: 0 | Is Chiral: False | logP: 0.6152 |
HBD: 1 | HBA: 5 | TPSA: 75.22 |
#Bonds: 13 | #Rotatable Bonds: 4 | Shape Complexity: 1.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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