Study : T0657 (models@predictioncenter.org)

Best Complexes after Comparative Docking: Download: Best Ligands after Comparative Docking Ligand Type Selected for this Study : Small Molecules; Peptides; Sugar; Nucleic Acid; Ions. Number of Ligands Found in Study: 53 (Click on Model to display complexes with selected ligand(s))

based on 1BWN Atome Sc:81.66 Type: No conserved side chain are recalculated after transfer of ligand

Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information 4IP_A_9 1BWN C2_S1 -5.5 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4PT_A_9 2Z0P C2_S1 -5.3 - Raw (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE 4IP_G_7 1B55 C2_S1 -5.0 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_A_7 2R0D C2_S1 -3.6 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_B_2 1U27 C2_S1 -3.5 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_A_10 2R09 C2_S1 -3.4 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_B_2 1FGY C2_S1 -3.2 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE

based on 2Z0P Atome Sc:84.12 Type: No conserved side chain are recalculated after transfer of ligand

Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information 4IP_A_9 1BWN C2_S1 -5.0 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4PT_A_9 2Z0P C2_S1 -4.8 - Raw (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE 4IP_G_7 1B55 C2_S1 -3.9 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_B_2 1U27 C2_S1 -3.6 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_A_10 2R09 C2_S1 -3.4 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_A_7 2R0D C2_S1 -3.2 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_B_2 1FGY C2_S1 -3.0 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE

based on 1B55 Atome Sc:81.52 Type: No conserved side chain are recalculated after transfer of ligand

Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information 4IP_A_9 1BWN C2_S1 -5.2 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_G_7 1B55 C2_S1 -4.9 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4PT_A_9 2Z0P C2_S1 -4.8 - Raw (2R)-3-{[(S)-{[(2S,3R,5S,6S)-2,6-DIHYDROXY-3,4,5-TRIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-(1-HYDROXYBUTOXY)PROPYL BUTYRATE 4IP_A_10 2R09 C2_S1 -3.3 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_B_2 1U27 C2_S1 -3.2 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE 4IP_A_7 2R0D C2_S1 -3.0 - Raw INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE