PDB Entry (6nw4) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6nw4 | Resolution: 3.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 31282667 | DOI: 10.1021/jacs.9b02731 | |
Protein |
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Protein Name: Indole-3-glycerol phosphate synthase | |
Protein Class: LYASE | |
Uniprot ID/ACC: Q06121 (TRPC_SACS2) | Organism: Saccharolobus solfataricus |
Gene Symbol: - | Gene ID: 44129825 |
Pocket Descriptors | |
Volume: 577.152 | Depth: 18.5127 |
Hydrophobicity: 0.731034 | Drug Score: 0.377027 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 6-NITROBENZOTRIAZOLE | ||
HET ID: 6NT | PubChem: 61301 | |
DrugBank: - | ChEMBL: CHEMBL1414349 | |
Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]nn2 | ||
Standard InChI: InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9) | ||
Molecular Formula: C6H4N4O2 | Mol. Weight: 164.12157 | Heavy Atoms: 12 |
Charge: 0 | Is Chiral: False | logP: 1.3893 |
HBD: 1 | HBA: 2 | TPSA: 87.39 |
#Bonds: 14 | #Rotatable Bonds: 1 | Shape Complexity: 0.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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