Research Article
Lead Screening for HIV of C-C Chemokine Receptor Type 5 Receptor Inhibited by Traditional Chinese Medicine
Table 2
H-bond occupancy for CCR5 (4MBS) with Maraviroc and the top three TCM compounds.
| | Name | H-bond interaction | Occupancy |
| | Maraviroc | TYR187:HH/N8 | 2% | | LYS191:NZ/N6 | 6% | | LYS191:HZ3/N8 | 6% | | GLU283:OE1/N7 | 73% | | GLU283:OE2/H55 | 4% |
| | Saussureamine C | TRP86:NE1/H50 | 13% | | TYR108:OH/O23 | 2% | | TYR108:HH/O28 | 4% | | TYR108:OH/H52 | 2% | | GLU283:OE1/N20 | 94% | | GLU283:OE2/H52 | 28% |
| | 5-Hydroxy-L-tryptophan | THR82:OG1/H21 | 3% | | TRP86:NE1/N7 | 24% | | LEU104:O/H21 | 4% | | TYR108:OH/H28 | 33% | | TYR251:OH/N15 | 2% | | GLU283:OE1/H28 | 12% |
| | Abrine | GLN194:HE22/N7 | 2% | | GLN194:HE22/O14 | 2% | | SER179:HG1/O13 | 30% | | SER179:HG1/O14 | 21% | | SER179:OG/H30 | 1% | | SER180:HG1/O13 | 36% | | SER180:HG1/O14 | 58% | | SER180:HN/O13 | 44% | | SER180:HN/O14 | 47% |
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H-bond occupancy cutoff: 3.0 Å.
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