MobleyLab / benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
BSD 3-Clause "New" or "Revised" License
42 stars 16 forks source link

Fix PDB code in table #16

Closed davidlmobley closed 8 years ago

davidlmobley commented 8 years ago

From Nascimento on Biorxiv:

It seems that there is a mismatch in on of the lysozyme T4 (M102Q) complexes cited in table VI. The crystal structure 2RBO does not contain the n-phenylglycinonitrile as a ligand. Instead, 2-nitrothiophene is the binder there. So, the PDB code should be 2RBN to correctly point to the complex between T4 Lys M102Q and n-phenylglycinonitrile. Just to 2c for this very interesting paper!

davidlmobley commented 8 years ago

Closed by #18