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. Author manuscript; available in PMC: 2023 Oct 24.
Published in final edited form as: J Chem Inf Model. 2022 Oct 4;62(20):4937–4954. doi: 10.1021/acs.jcim.2c00209

Table 6.

Analysis of the 10 protein structures with the highest number of overlapping probe atoms to the 1Q5 ligand in the inactive-state allosteric corticotropin-releasing factor receptor 1 protein, PDB 4K5Y 29.

Class IUPHAR Name PDB ID Overlapping Probe Atoms Volume, Å3 RMSD, Å Sequence Similarity, % Similarity score Statea
B CRF1 4K5Y 169 325.2 Inactive
B Glucagon 5YQZ 147 121.6 3.3 64.4 0.257 Inactive
B CRF1 4Z9G 113 247.3 0.8 100.0 0.091 Inactive
A CXCR4 3OE9 103 152.2 6.0 53.4 0.218 Inactive
B GLP-1 5NX2 89 113.7 4.2 63.6 0.234 Interm.
A Rhodopsin 6FKA 85 49.5 5.1 50.6 0.239 Active
A Rhodopsin 6FKC 70 27.3 4.9 50.6 0.243 Active
A Rhodopsin 6FK6 63 36.6 5.1 50.6 0.302 Active
A D2 6LUQ 60 95.6 6.4 50.2 0.418 Inactive
A Rhodopsin 6FK8 57 21.0 5.0 50.6 0.258 Active
A D2 6CM4 56 111.7 5.4 49.4 0.280 Inactive
a

Activation states were included from GPCRDB, the categories are defined based on interhelical Cα distances. (Interm.: Intermediate)