Screen,Dataset,RT Pose Category,Notes
1-xtal,PTP1B-z0007_x2_2,same site; same pose,
,PTP1B-z0015_x2_1,same site; same pose,
,PTP1B-z0021_x1_2,same site; same pose,Found at cryo 1-BDC
,PTP1B-z0025_x1_1,same site; same pose,
,PTP1B-z0028_x1_1,same site; same pose,
,PTP1B-z0033_x2_1,same site; same pose,Found at cryo 1-BDC
,PTP1B-z0089_x1_3,same site; same pose,Also done in-situ
,PTP1B-z0102_x1_2,same site; same pose,Also done in-situ
,PTP1B-z0115_x1_1,"same site; same pose /
same site; new pose",Found at cryo 1-BDC; only 1/2 fragments bind
,PTP1B-z0055_x1_2,same site; new pose,Ligand flips; active site
,PTP1B-z0110_x1_1,same site; new pose*,Also done in-situ; extended Lys density
,PTP1B-z0032_x1_1,same site; new pose*,Protein moves: L16 closed; WPD open and closed
,PTP1B-z0042_x1_1,new site,
,PTP1B-z0048_x1_2 - event 3,new site,Cryo-non-hit; extended Lys density; Lys197
,PTP1B-z0048_x1_2 - event 1,new site,Cryo-non-hit; extended Lys density; Lys237
in-situ,PTP1B_is2-x0158-x0192-x0243-x0275,same site; same pose,Found in cluster 1 (also found in all-wedges but pose was ambiguous)
,PTP1B_is2-x0224,same site; same pose,
,PTP1B_is2-x0228,same site; same pose,Also done in 1-xtal
,PTP1B_is2-x0283-x0429,same site; same pose,Found in cluster 1
,PTP1B_is2-x0285-x0431 - event 5,same site; same pose,Found in cluster 1
,PTP1B_is2-x0262-x0374,same site; same pose,Found in cluster 2
,PTP1B_is2-x0267,same site; same pose,Also done in 1-xtal; found at cryo 1-BDC
,PTP1B_is2-x0260,same site; new pose,The ligand flips
,PTP1B_is2-x0227-x0252,same site; new pose,The ligand flips
,PTP1B_is2-x0258,same site; new pose*,Also done in 1-xtal; extended Lys density
,PTP1B_is2-x0222,same site; new pose*,Found at cryo 1-BDC; ligand binds the same but α6 helix is ordered at RT
,PTP1B_is2-x0256,same site; new pose**,Ligand flips
,PTP1B_is2-x0285-x0431 - event 1,new site,Found in cluster 1
,PTP1B_is2-x0225,new site,Opposite sides of the protein