PDB Entry (6h9a) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 6h9a | Resolution: 2.83 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30943021 | DOI: 10.1021/jacs.8b12596 | |
Protein |
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Protein Name: Sulfurtransferase | |
Protein Class: TRANSFERASE | |
Uniprot ID/ACC: B3ECE3 (B3ECE3_CHLL2) | Organism: Chlorobium limicola |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 422.464 | Depth: 13.1757 |
Hydrophobicity: 0.761905 | Drug Score: 0.4222 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: N,N,N-trimethyl-histidine | ||
HET ID: AVJ | PubChem: 440727 | |
DrugBank: - | ChEMBL: - | |
Canonical SMILES: OC(=O)[C@@H]([N+](C)(C)C)Cc1[nH]cnc1 | ||
Standard InChI: InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1 | ||
Molecular Formula: C9H16N3O2+ | Mol. Weight: 198.24223 | Heavy Atoms: 14 |
Charge: 1 | Is Chiral: True | logP: 0.1116 |
HBD: 2 | HBA: 3 | TPSA: 65.98 |
#Bonds: 16 | #Rotatable Bonds: 4 | Shape Complexity: 0.5555556 |
Stereocomplexity: 0.11111111 | Ligand Type: Small Molecule |
Binding Affinity |
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