Set,Target,PDB (ligand),Protein chain (ligand),HET (ligand),Sequence number (ligand),PDB (additive/fragments),Protein chain (additive/fragments),HET (additive/fragments),Sequence number (additive/fragments),ROCS shape Tv,IFP Tv
additives,P00760,1G36,A,R11,226,4AOR,A,IMD,231,0.666,0
additives,P00760,1G36,A,R11,226,4AOR,B,IMD,227,0.697,0
additives,P00760,1K1O,A,IGN,225,3T26,A,SAR,226,0.001,0
additives,P00760,1K1P,A,MEL,225,3T26,A,SAR,226,0.001,0
additives,P00760,1O2I,A,655,226,4AOR,B,IMD,227,0,0
additives,P00760,1O2I,A,655,226,4AOR,A,IMD,231,0,0
additives,P00760,1O2J,A,656,227,4AOR,A,IMD,231,0,0
additives,P00760,1O2J,A,656,227,4AOR,B,IMD,227,0,0
additives,P00760,1O2K,A,656,227,4AOR,A,IMD,231,0,0
additives,P00760,1O2K,A,656,227,4AOR,B,IMD,227,0,0
additives,P00760,1O2L,A,762,225,4AOR,B,IMD,227,0,0
additives,P00760,1O2L,A,762,225,4AOR,A,IMD,231,0,0
additives,P00760,1O2M,A,762,226,4AOR,A,IMD,231,0,0
additives,P00760,1O2M,A,762,226,4AOR,B,IMD,227,0,0
additives,P00760,1O2N,A,762,226,4AOR,B,IMD,227,0,0
additives,P00760,1O2N,A,762,226,4AOR,A,IMD,231,0,0
additives,P00760,1O2O,A,133,226,4AOR,B,IMD,227,0,0
additives,P00760,1O2O,A,133,226,4AOR,A,IMD,231,0,0
additives,P00760,1O2P,A,972,227,4AOR,A,IMD,231,0,0
additives,P00760,1O2P,A,972,227,4AOR,B,IMD,227,0,0
additives,P00760,1O2R,A,CR9,227,4AOR,B,IMD,227,0,0
additives,P00760,1O2R,A,CR9,227,4AOR,A,IMD,231,0,0
additives,P00760,1O2U,A,847,225,4AOR,A,IMD,231,0,0
additives,P00760,1O2U,A,847,225,4AOR,B,IMD,227,0,0
additives,P00760,1O2V,A,847,226,4AOR,B,IMD,227,0,0
additives,P00760,1O2V,A,847,226,4AOR,A,IMD,231,0,0
additives,P00760,1O2W,A,847,226,4AOR,A,IMD,231,0,0
additives,P00760,1O2W,A,847,226,4AOR,B,IMD,227,0,0
additives,P00760,1O2X,A,847,226,4AOR,B,IMD,227,0,0
additives,P00760,1O2X,A,847,226,4AOR,A,IMD,231,0,0
additives,P00760,1O2Y,A,847,225,4AOR,B,IMD,227,0,0
additives,P00760,1O2Y,A,847,225,4AOR,A,IMD,231,0,0
additives,P00760,1O2Z,A,312,225,4AOR,B,IMD,227,0,0
additives,P00760,1O2Z,A,312,225,4AOR,A,IMD,231,0,0
additives,P00760,1O30,A,693,226,4AOR,B,IMD,227,0,0
additives,P00760,1O30,A,693,226,4AOR,A,IMD,231,0,0
additives,P00760,1O36,A,607,226,4AOR,A,IMD,231,0,0
additives,P00760,1O36,A,607,226,4AOR,B,IMD,227,0,0
additives,P00760,1O37,A,653,225,4AOR,B,IMD,227,0,0
additives,P00760,1O37,A,653,225,4AOR,A,IMD,231,0,0
additives,P00760,1O38,A,653,226,4AOR,B,IMD,227,0,0
additives,P00760,1O38,A,653,226,4AOR,A,IMD,231,0,0
additives,P00760,1O39,A,130,225,4AOR,A,IMD,231,0,0
additives,P00760,1O39,A,130,225,4AOR,B,IMD,227,0,0
additives,P00760,1O3A,A,130,225,4AOR,A,IMD,231,0,0
additives,P00760,1O3A,A,130,225,4AOR,B,IMD,227,0,0
additives,P00760,1O3B,A,130,226,4AOR,A,IMD,231,0,0
additives,P00760,1O3B,A,130,226,4AOR,B,IMD,227,0,0
additives,P00760,1O3C,A,130,226,4AOR,A,IMD,231,0,0
additives,P00760,1O3C,A,130,226,4AOR,B,IMD,227,0,0
additives,P00760,1O3D,A,130,226,4AOR,B,IMD,227,0,0
additives,P00760,1O3D,A,130,226,4AOR,A,IMD,231,0,0
additives,P00760,1O3J,A,334,225,4AOR,A,IMD,231,0,0
additives,P00760,1O3J,A,334,225,4AOR,B,IMD,227,0,0
additives,P00760,1O3K,A,334,226,4AOR,B,IMD,227,0,0
additives,P00760,1O3K,A,334,226,4AOR,A,IMD,231,0,0
additives,P00760,1O3M,A,785,226,4AOR,A,IMD,231,0,0
additives,P00760,1O3M,A,785,226,4AOR,B,IMD,227,0,0
additives,P00760,1O3N,A,785,225,4AOR,B,IMD,227,0,0
additives,P00760,1O3N,A,785,225,4AOR,A,IMD,231,0,0
additives,P00760,1O3O,A,785,225,4AOR,B,IMD,227,0,0
additives,P00760,1O3O,A,785,225,4AOR,A,IMD,231,0,0
additives,P00760,1OYQ,A,T87,226,4TPY,A,EDO,262,0.577,0.6666666667
additives,P00760,1OYQ,A,T87,226,3GY5,A,EDO,232,0.529,0.6
additives,P00760,1OYQ,A,T87,226,2FI5,E,EDO,228,0.742,0.75
additives,P00760,1OYQ,A,T87,226,3GY6,A,EDO,229,0.452,0.6666666667
additives,P00760,1OYQ,A,T87,226,4AB9,A,EDO,228,0.504,0.6666666667
additives,P00760,1OYQ,A,T87,226,4AOR,A,IMD,231,0.647,0
additives,P00760,1OYQ,A,T87,226,3GY8,A,EDO,228,0.412,0.6666666667
additives,P00760,1OYQ,A,T87,226,2FI3,E,EDO,232,0.701,0.5
additives,P00760,1OYQ,A,T87,226,4ABH,A,EDO,229,0.443,0.6666666667
additives,P00760,1OYQ,A,T87,226,4ABG,A,EDO,231,0.358,0.6666666667
additives,P00760,1OYQ,A,T87,226,2FI4,E,EDO,232,0.814,1
additives,P00760,1OYQ,A,T87,226,4AOR,B,IMD,227,0.66,0
additives,P00760,1RXP,A,169,226,3VPK,A,GHS,224,0.892,0.8888888889
additives,P00760,3M35,A,M35,224,3RXG,A,DMS,228,0.636,1
additives,P00760,3M35,A,M35,224,3RXJ,A,DMS,229,0.65,1
additives,P00760,3M35,A,M35,224,3RXM,A,DMS,229,0.606,1
additives,P00760,3M35,A,M35,224,3NK8,A,DMS,224,0.582,1
additives,P00760,3M35,A,M35,224,3NKK,A,DMS,224,0.574,1
additives,P00918,1Z9Y,A,FUN,259,1XEG,A,ACT,259,0.808,0.6666666667
additives,P00918,2H15,A,B19,259,4RUX,A,GOL,261,0.983,0.6
additives,P00918,2H15,A,B19,259,3R16,A,GOL,259,0.981,0.6
additives,P00918,2H15,A,B19,259,1ZE8,A,GOL,262,0.926,0.5
additives,P00918,2H15,A,B19,259,4PQ7,A,GOL,264,0.972,0.5
additives,P00918,2H15,A,B19,259,3MNU,A,GOL,260,0.969,0.5
additives,P00918,2H15,A,B19,259,3VBD,A,GOL,264,0.91,0.3333333333
additives,P00918,2H15,A,B19,259,3HS4,A,GOL,259,0.983,0.5
additives,P00918,2H15,A,B19,259,3ML2,A,GOL,260,0.986,0.5
additives,P00918,2H15,A,B19,259,1ZGE,A,GOL,260,0.98,0.5
additives,P00918,2H15,A,B19,259,3MNA,A,GOL,260,0.977,0.6
additives,P00918,2H15,A,B19,259,3MZC,A,GOL,260,0.986,0.6
additives,P00918,2H15,A,B19,259,3BET,A,GOL,261,0.952,0.5
additives,P00918,2H15,A,B19,259,4E3D,A,GOL,262,1.002,0.5
additives,P00918,2H15,A,B19,259,3IGP,A,GOL,263,0.961,0.5
additives,P00918,2H15,A,B19,259,3P55,A,GOL,259,0.995,0.5
additives,P00918,2H15,A,B19,259,3OYS,A,GOL,258,0.98,0.5
additives,P00918,2H15,A,B19,259,4MTY,A,GOL,263,0.993,0.6
additives,P00918,2H15,A,B19,259,2HNC,A,GOL,261,0.981,0.6
additives,P00918,2H15,A,B19,259,4ILX,A,GOL,259,0.981,0.5
additives,P00918,2H15,A,B19,259,3MMF,A,GOL,260,0.973,0.6
additives,P00918,2H15,A,B19,259,3OYQ,A,GOL,261,0.994,0.6
additives,P00918,2H15,A,B19,259,3ZP9,A,GOL,261,0.969,0.5
additives,P00918,2H15,A,B19,259,2WEH,A,GOL,261,0.938,0.75
additives,P00918,2H15,A,B19,259,3R17,B,GOL,259,0.98,0.5
additives,P00918,2H15,A,B19,259,3K34,A,GOL,264,0.655,1
additives,P00918,2H15,A,B19,259,3CAJ,A,GOL,263,0.964,0.4
additives,P00918,2H15,A,B19,259,2HD6,A,GOL,262,0.954,0.5
additives,P00918,2H15,A,B19,259,4KUY,A,GOL,260,0.963,0.6666666667
additives,P00918,2H15,A,B19,259,2QO8,A,GOL,264,0.962,0.5
additives,P00918,2H15,A,B19,259,4MTY,A,GOL,266,0.064,0
additives,P00918,2H15,A,B19,259,3N4B,A,GOL,261,0.991,0.5
additives,P00918,2H15,A,B19,259,4KUW,A,GOL,259,0.961,0.6
additives,P00918,2H15,A,B19,259,2WEG,A,GOL,261,0.974,0.5
additives,P00918,2H15,A,B19,259,4E3G,A,GOL,261,0.983,0.5
additives,P00918,2H15,A,B19,259,4RN4,A,GOL,262,0.981,0.5
additives,P00918,2H15,A,B19,259,4XE1,A,GOL,260,0.975,0.5
additives,P00918,2H15,A,B19,259,4ITP,A,GOL,258,0.969,0.6
additives,P00918,2H15,A,B19,259,3R16,A,GOL,261,0.031,0
additives,P00918,2H15,A,B19,259,2NNG,A,GOL,261,0.978,0.5
additives,P00918,2H15,A,B19,259,2NNO,A,GOL,263,0.963,0.5
additives,P00918,2H15,A,B19,259,4FPT,A,GOL,261,0.981,0.5
additives,P00918,2H15,A,B19,259,3D92,A,GOL,261,1.01,0.5
additives,P00918,2H15,A,B19,259,4FL7,A,GOL,259,0.999,0.5
additives,P00918,2H15,A,B19,259,2NNV,A,GOL,263,0.969,0.5
additives,P00918,2H15,A,B19,259,4KV0,A,GOL,259,0.948,0.6
additives,P00918,2H15,A,B19,259,3N0N,A,GOL,261,0.986,0.5
additives,P00918,2H15,A,B19,259,3NB5,A,GOL,262,0.971,0.5
additives,P00918,2H15,A,B19,259,2WEO,A,GOL,260,0.984,0.5
additives,P00918,2H15,A,B19,259,3C7P,A,GOL,263,0.965,0.6
additives,P00918,2H15,A,B19,259,2NNS,A,GOL,264,0.986,0.5
additives,P00918,2H15,A,B19,259,1ZFK,A,GOL,262,0.989,0.6
additives,P00918,2H15,A,B19,259,2F14,A,GOL,261,0.975,0.6
additives,P00918,2H15,A,B19,259,4RUZ,A,GOL,261,0.986,0.6
additives,P00918,2H15,A,B19,259,3N3J,A,GOL,260,0.972,0.5
additives,P00918,2H15,A,B19,259,1LUG,A,GOL,264,0.917,0.5
additives,P00918,2H15,A,B19,259,2HOC,A,GOL,263,0.984,0.6
additives,P00918,2H15,A,B19,259,3N2P,A,GOL,262,0.983,0.6
additives,P00918,2H15,A,B19,259,4KUV,A,GOL,259,0.96,0.5
additives,P00918,2H15,A,B19,259,2F14,A,GOL,262,0.024,0
additives,P00918,2H15,A,B19,259,3V7X,A,GOL,262,0.935,0.5
additives,P00918,2H15,A,B19,259,2FOU,A,GOL,265,0.959,0.5
additives,P00918,2H15,A,B19,259,2WEJ,A,GOL,261,0.976,0.6
additives,P00918,2H15,A,B19,259,3OY0,A,GOL,260,0.732,0.4
additives,P00918,2H15,A,B19,259,4Q9Y,A,GOL,261,0.984,0.5
additives,P00918,2H15,A,B19,259,2AW1,A,GOL,261,0.961,0.5
additives,P00918,2H15,A,B19,259,3R17,B,GOL,261,0.093,0
additives,P00918,2H15,A,B19,259,3T5U,A,GOL,263,0.984,0.5
additives,P00918,2H15,A,B19,259,3OKU,A,GOL,262,0.966,0.6
additives,P00918,2H15,A,B19,259,4ITO,A,GOL,259,0.986,0.6
additives,P00918,2H15,A,B19,259,1ZFQ,A,GOL,261,0.995,0.5
additives,P00918,2H15,A,B19,259,4IWZ,A,GOL,260,0.999,0.6
additives,P00918,2H15,A,B19,259,4ITP,A,GOL,260,0.064,0
additives,P00918,2H15,A,B19,259,2HL4,A,GOL,262,0.971,0.6
additives,P00918,2H15,A,B19,259,3P44,A,GOL,259,0.991,0.5
additives,P00918,2H15,A,B19,259,3OIM,A,GOL,261,0.976,0.5
additives,P00918,2H15,A,B19,259,4BF6,A,GOL,260,0.976,0.6
additives,P00918,2H15,A,B19,259,2FOQ,A,GOL,261,0.959,0.5
additives,P00918,2H15,A,B19,259,2QOA,A,GOL,263,0.963,0.5
additives,P00918,2H15,A,B19,259,4Q99,A,GOL,261,0.984,0.5
additives,P00918,2HL4,A,BO1,260,2HD6,A,GOL,262,0.002,0
additives,P00918,2HL4,A,BO1,260,3NB5,A,GOL,262,0.002,0
additives,P00918,2HL4,A,BO1,260,4E3G,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,3BET,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,2NNV,A,GOL,263,0.002,0
additives,P00918,2HL4,A,BO1,260,1LUG,A,GOL,264,0.01,0
additives,P00918,2HL4,A,BO1,260,4ITP,A,GOL,260,0.432,1
additives,P00918,2HL4,A,BO1,260,3V7X,A,GOL,262,0.002,0
additives,P00918,2HL4,A,BO1,260,3CAJ,A,GOL,263,0.002,0
additives,P00918,2HL4,A,BO1,260,3MNA,A,GOL,260,0.002,0
additives,P00918,2HL4,A,BO1,260,4RUX,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,2AW1,A,GOL,261,0.001,0
additives,P00918,2HL4,A,BO1,260,3P55,A,GOL,259,0.003,0
additives,P00918,2HL4,A,BO1,260,4FL7,A,GOL,259,0.003,0
additives,P00918,2HL4,A,BO1,260,3MNU,A,GOL,260,0.002,0
additives,P00918,2HL4,A,BO1,260,1ZE8,A,GOL,262,0.001,0
additives,P00918,2HL4,A,BO1,260,2HOC,A,GOL,263,0.002,0
additives,P00918,2HL4,A,BO1,260,3R16,A,GOL,259,0.002,0
additives,P00918,2HL4,A,BO1,260,3OYQ,A,GOL,261,0.003,0
additives,P00918,2HL4,A,BO1,260,3N0N,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,4PQ7,A,GOL,264,0.002,0
additives,P00918,2HL4,A,BO1,260,3N2P,A,GOL,262,0.002,0
additives,P00918,2HL4,A,BO1,260,4MTY,A,GOL,263,0.002,0
additives,P00918,2HL4,A,BO1,260,3R17,B,GOL,259,0.002,0
additives,P00918,2HL4,A,BO1,260,4BF6,A,GOL,260,0.002,0
additives,P00918,2HL4,A,BO1,260,2FOQ,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,3T5U,A,GOL,263,0.002,0
additives,P00918,2HL4,A,BO1,260,2QO8,A,GOL,264,0.002,0
additives,P00918,2HL4,A,BO1,260,3OY0,A,GOL,260,0.028,0
additives,P00918,2HL4,A,BO1,260,2NNS,A,GOL,264,0.002,0
additives,P00918,2HL4,A,BO1,260,1ZGE,A,GOL,260,0.002,0
additives,P00918,2HL4,A,BO1,260,4KUW,A,GOL,259,0.003,0
additives,P00918,2HL4,A,BO1,260,3P44,A,GOL,259,0.002,0
additives,P00918,2HL4,A,BO1,260,4IWZ,A,GOL,260,0.002,0
additives,P00918,2HL4,A,BO1,260,4FPT,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,2NNG,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,4ITP,A,GOL,258,0.002,0
additives,P00918,2HL4,A,BO1,260,3OKU,A,GOL,262,0.002,0
additives,P00918,2HL4,A,BO1,260,2WEH,A,GOL,261,0.001,0
additives,P00918,2HL4,A,BO1,260,3C7P,A,GOL,263,0.002,0
additives,P00918,2HL4,A,BO1,260,2WEO,A,GOL,260,0.002,0
additives,P00918,2HL4,A,BO1,260,1ZFK,A,GOL,262,0.004,0
additives,P00918,2HL4,A,BO1,260,3N3J,A,GOL,260,0.002,0
additives,P00918,2HL4,A,BO1,260,3D92,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,4RUZ,A,GOL,261,0.003,0
additives,P00918,2HL4,A,BO1,260,4ITO,A,GOL,259,0.002,0
additives,P00918,2HL4,A,BO1,260,2HNC,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,4XE1,A,GOL,260,0.002,0
additives,P00918,2HL4,A,BO1,260,4KV0,A,GOL,259,0.002,0
additives,P00918,2HL4,A,BO1,260,2NNO,A,GOL,263,0.002,0
additives,P00918,2HL4,A,BO1,260,4Q99,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,3HS4,A,GOL,259,0.002,0
additives,P00918,2HL4,A,BO1,260,2QOA,A,GOL,263,0.002,0
additives,P00918,2HL4,A,BO1,260,2WEG,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,3OIM,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,2FOU,A,GOL,265,0.001,0
additives,P00918,2HL4,A,BO1,260,4KUY,A,GOL,260,0.003,0
additives,P00918,2HL4,A,BO1,260,1ZFQ,A,GOL,261,0.003,0
additives,P00918,2HL4,A,BO1,260,4E3D,A,GOL,262,0.002,0
additives,P00918,2HL4,A,BO1,260,4Q9Y,A,GOL,261,0.002,0
additives,P00918,2HL4,A,BO1,260,2F14,A,GOL,262,0.549,1
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