PDB Entry (6gvb)

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Visualizer: MichelaNGLo

PDB ID: 6gvb Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30261037 DOI: 10.1371/journal.pone.0204703
Protein
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
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
-