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Table 2 The predictive docking performance starting from the “start1” site

From: Modeling T cell receptor recognition of CD1-lipid and MR1-metabolite complexes

 

Start RMSD, Å

    

Test case

Ligand

Interface

Hits1

ZR2 Rank2

ZRT Rank2

T20 RMSD3, Å

3HUJ

21.23

9.67

0

-

-

7.91

4EI5

8.95

3.43

7

6

1

2.21

4LHU

8.22

2.42

45

17

8

1.97

4MNG

13.9

5.06

6

235 (10)

107 (8)

3.22

4L4T4

5.77

2.63

38

1

1

1.07

  1. 1Number of hit predictions among the 1000 models from TCRFlexDock.
  2. 2Rank of the first hit; for 4MNG, values in parentheses denote the ranks of the first “acceptable” prediction.
  3. 3Lowest interface root mean square distance from bound in the top 20 predictions, ranked by the ZRT scoring function.
  4. 4Only TCR α chain and MR1 were used to evaluate these predictions, as unbound and bound TCR β chains differ in sequence.
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BMC Bioinformatics

ISSN: 1471-2105

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