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Table 3 Prediction success of PocketPicker on 48 bound and unbound structures.

From: PocketPicker: analysis of ligand binding-sites with shape descriptors

Complex Hits1 Dnear/Å)2 Unbound Hits1 Dnear/Å)2
1bid 1 2.7 3tms 1 2.3
1cdo 1 2.3 8adh 1 1.9
1dwd 1 0.5 1hxf 1 0.3
1fbp 1 1.3 2fbp 4 1.2
1gca 1 2.4 1gcg 1 1.4
1hew 1 1.4 1hel 1 1.2
1hyt 1 1.3 1npc 1 1.7
1inc 1 0.5 1esa (1) 4.1
1rbp 1 0.8 1brq 1 1.0
1rob 1 1.7 8rat 1 1.9
1stp 1 2.4 1swb 1 1.0
1ulb 1 1.0 1ula (1) 4.4
2ifb 1 1.7 1ifb 1 2.5
3ptb 1 0.4 3ptn 3 1.0
2ypi 5 1.0 1ypi (1) 4.8
4dfr (1) 7.8 5dfr 1 1.8
4phv 2 2.7 3phv 2 3.5
5cna - - 2ctv - -
7cpa 1 1.0 5cpa 1 1.1
1a6w 2 1.4 1a6u 3 1.2
1acj 1 0.8 1qif 2 1.2
1apu 1 0.6 3app 1 0.5
1blh 1 1.0 1djb 1 0.8
1byb 1 3.3 1bya 1 3.6
1hfc 1 1.2 1cge 1 1.0
1ida 1 1.5 1hsi 1 3.2
1igj 4 1.6 1a4j 3 1.4
1imb (1) 5.5 1ime 1 3.4
1ivd 2 1.7 1nna 1 1.5
1mrg (1) 5.8 1ahc (1) 5.2
1mtw 2 0.8 2tga 4 0.6
1okm 2 1.2 4ca2 1 1.6
1pdz 1 2.2 1pdy 1 2.7
1phd 1 1.1 1phc 1 0.9
1pso 1 0.4 1psn 1 1.1
1qpe 1 0.9 3lck 1 1.1
1rne 1 1.7 1bbs 1 0.7
1snc 1 2.1 1stn 1 0.3
1srf 1 0.5 1pts 1 0.6
2ctc 1 1.2 2ctb 1 1.5
2h4n 1 0.8 2cba 1 2.1
2pk4 2 0.7 1krn 1 0.7
2sim 2 0.6 2sil 2 0.4
2tmn 1 1.3 1l3f 1 1.1
3gch 1 0.8 1chg 2 1.5
3mth 2 0.8 6ins 2 1.3
5p2p 1 1.0 3p2p 1 0.8
6rsa 1 3.0 7rat 1 0.9
  1. 1Rank of pocket centers within 4 Å of the considered ligand (brackets indicate hits exceeding the 4 Å criterion). Only the best hit is shown. Dashes indicate that the actual binding site is not found within the five largest predicted pockets.
  2. 2Distance from the geometric pocket center to the nearest atom in the ligand.