PDB Entry (6ktv)

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Visualizer: MichelaNGLo

PDB ID: 6ktv Resolution: 2.2 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: 502.4 Depth: 20.6436
Hydrophobicity: 0.740506 Drug Score: 0.316321
Pocket Similarity: Calculate
Ligand
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
-