Elucidation of protein function using computational docking and hotspot analysis by ClusPro and FTMap

Jones, G.; Jindal, A.; Ghani, U.; Kotelnikov, S.; Egbert, M.; Hashemi, N.; Vajda, S.; Padhorny, D.; Kozakov, D.

doi:10.1107/S2059798322002741

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

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Figure 9
The AlphaFold2 prediction of HACL bound to ADP is indistinguishable from the X-ray structure. (a) The X-ray structure, PDB entry 6xn8, is shown as a gray cartoon with co-crystallized ADP shown as pink sticks. The top AlphaFold2 model is overlaid in wheat (GDT_TS = 99.07). (b) The FTMap-predicted ADP-binding site in the X-ray structure. (c) The FTMap-predicted ADP-binding site in the top AlphaFold2 model, with PDB entry 6xn8 chain A with ADP overlaid as a reference.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 78| Part 6| June 2022| Pages 690-697

https://doi.org/10.1107/S2059798322002741

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