PDB Entry (7bve)

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Visualizer: MichelaNGLo

PDB ID: 7bve Resolution: 2.81 Å Exp. Method: X-RAY DIFFRACTION
PMID: 32327601 DOI: 10.1126/science.aba9102
Protein
Protein Name: Probable arabinosyltransferase A
Protein Class: TRANSFERASE
Uniprot ID/ACC: A0R614 (A0R614_MYCS2) Organism: Mycolicibacterium smegmatis
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 21.696 Depth: 8.85013
Hydrophobicity: 0.75 Drug Score: 0.303289
Pocket Similarity: Calculate
Ligand
Ligand Name:   Ethambutol
HET ID:   95E PubChem:   14052
DrugBank:   DB00330 ChEMBL:   CHEMBL44884
Canonical SMILES:   CC[C@H](NCCN[C@H](CO)CC)CO
Standard InChI:   InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
Molecular Formula:   C10H24N2O2 Mol. Weight:   204.30975 Heavy Atoms:   14
Charge:   0 Is Chiral:   True logP:   0.4892
HBD:   4 HBA:   4 TPSA:   64.52
#Bonds:   15 #Rotatable Bonds:   9 Shape Complexity:   1.0
Stereocomplexity:   0.2 Ligand Type:   Small Molecule
Binding Affinity
-