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Table 2 Bound inhibitors of the HIV-1 reverse transcriptase cavities found similar to TNF-α cavities

From: Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision

HIV-RT inhibitora

HIV1-RT PDB entry

TNF-α PDB entry

ProCare score

Rank

NNI (Q27097507)

2VG7

6OOZ

0.810

1

EFZ (Efavirenz)

1FKO

6OOZ

0.773

2

NVP (Nevirapine)

1LWC

6OOZ

0.737

3

TNK (TNK-651)

1S1V

6OOZ

0.731

4

NVP (Nevirapine)

2HNY

6OOZ

0.729

5

…

 

…

…

…

SPP (Delavirdine)b

1KLM

6OOZ

0.484

408

  1. aPDB chemical component identifier (Name in brackets)
  2. bAfter manual fragmentation, a higher ProCare score (0.599) was obtained for the subpocket of delavirdine’s fragment #2 (Additional file 1: Fig. S5) against 6OOY pocket (Additional file 1: Table S3)
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Journal of Cheminformatics

ISSN: 1758-2946

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