PDB Entry (6u6c) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6u6c | Resolution: 2.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31930594 | DOI: 10.1002/pro.3825 | |
Protein |
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Protein Name: Tryptophan synthase beta chain | |
Protein Class: LYASE | |
Uniprot ID/ACC: P9WFX9 (TRPB_MYCTU) | Organism: Mycobacterium tuberculosis |
Gene Symbol: - | Gene ID: 885297 |
Pocket Descriptors | |
Volume: 166.592 | Depth: 37.9465 |
Hydrophobicity: 0.688571 | Drug Score: 0.00644991 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 1-(2-fluorobenzene-1-carbonyl)-N-methyl-2,3-dihydro-1H-indole-5-sulfonamide | ||
HET ID: PZV | PubChem: 51098268 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1F | ||
Standard InChI: InChI=1S/C16H15FN2O3S/c1-18-23(21,22)12-6-7-15-11(10-12)8-9-19(15)16(20)13-4-2-3-5-14(13)17/h2-7,10,18H,8-9H2,1H3 | ||
Molecular Formula: C16H15FN2O3S | Mol. Weight: 334.3653 | Heavy Atoms: 23 |
Charge: 0 | Is Chiral: False | logP: 3.4734 |
HBD: 1 | HBA: 5 | TPSA: 74.86 |
#Bonds: 25 | #Rotatable Bonds: 4 | Shape Complexity: 0.1875 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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