PDB Entry (6ku1)

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Visualizer: MichelaNGLo

PDB ID: 6ku1 Resolution: 2.25 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: 10.1021/acscatal.0c01809
Protein
Protein Name: Sulfurtransferase
Protein Class: TRANSFERASE
Uniprot ID/ACC: B3ECE3 (B3ECE3_CHLL2) Organism: Chlorobium limicola
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 210.304 Depth: 21.277
Hydrophobicity: 0.704698 Drug Score: 0.0186475
Pocket Similarity: Calculate
Ligand
Ligand Name:   trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium
HET ID:   LW8 PubChem:   124079411, 3037043, 165404
DrugBank:   - ChEMBL:   -
Canonical SMILES:   OC(=O)[C@@H]([N+](C)(C)C)Cc1c[nH]c(=S)[nH]1
Standard InChI:   InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
Molecular Formula:   C9H16N3O2S+ Mol. Weight:   230.30724 Heavy Atoms:   15
Charge:   1 Is Chiral:   True logP:   0.7742
HBD:   3 HBA:   3 TPSA:   100.97
#Bonds:   18 #Rotatable Bonds:   4 Shape Complexity:   0.5555556
Stereocomplexity:   0.11111111 Ligand Type:   Small Molecule
Binding Affinity
-