Study : T0658 (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: 183 (Click on Model to display complexes with selected ligand(s))

based on 2BF6 Atome Sc:92.00 Type: No conserved side chain are recalculated after transfer of ligand

Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information SUGAR_B_2 1DIL C6_S1 -7.0 - Raw SUGAR (2-MER) DAN_B_2 1EUS C6_S1 -4.4 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID SIA_A_2 2BF6 C6_S1 -4.2 - Raw SUGAR (O-SIALIC ACID) KDM_A_3 2XZI C6_S1 -4.2 - Raw SUGAR ((2R,4S,5R,6R)-2,4,5-TRIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC-ACID) EQP_C_3 1DIM C6_S1 -4.1 - Raw (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID SKD_A_2 2JKB C6_S1 -4.1 - Raw 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID SKD_B_2 2SLI C6_S1 -4.0 - Raw 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID DAN_B_2 2SIM C6_S1 -3.6 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID FSI_A_7 2VK7 C6_S1 -3.5 - Raw 5-(ACETYLAMINO)-2,6-ANHYDRO-3,5-DIDEOXY-3-FLUORONONONIC ACID DAN_A_4 1W8N C6_S1 -3.5 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID DAN_A_7 2VK6 C6_S1 -3.2 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID

based on 2W20 Atome Sc:89.71 Type: No conserved side chain are recalculated after transfer of ligand

Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information SUGAR_B_2 1DIL C6_S1 -7.1 - Raw SUGAR (2-MER) SIA_A_2 2BF6 C6_S1 -4.1 - Raw SUGAR (O-SIALIC ACID) DAN_B_2 1EUS C6_S1 -3.8 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID KDM_A_3 2XZI C6_S1 -3.6 - Raw SUGAR ((2R,4S,5R,6R)-2,4,5-TRIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC-ACID) DAN_B_2 2SIM C6_S1 -3.5 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID DAN_A_4 1W8N C6_S1 -3.5 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID EQP_C_3 1DIM C6_S1 -3.3 - Raw (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID DAN_A_7 2VK6 C6_S1 -3.2 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID SKD_B_2 2SLI C6_S1 -3.2 - Raw 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID SKD_A_2 2JKB C6_S1 -3.0 - Raw 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID

based on 2SLI Atome Sc:96.16 Type: No conserved side chain are recalculated after transfer of ligand

Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information SUGAR_B_2 1DIL C6_S1 -7.4 - Raw SUGAR (2-MER) SKD_B_2 2SLI C6_S1 -4.0 - Raw 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID EQP_C_3 1DIM C6_S1 -3.6 - Raw (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID SKD_A_2 2JKB C6_S1 -3.6 - Raw 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID SIA_A_2 2BF6 C6_S1 -3.2 - Raw SUGAR (O-SIALIC ACID) DAN_B_2 2SIM C6_S1 -3.2 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID DAN_A_4 1W8N C6_S1 -3.1 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID

based on 2JKB Atome Sc:95.64 Type: No conserved side chain are recalculated after transfer of ligand

Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information SUGAR_B_2 1DIL C6_S1 -6.5 - Raw SUGAR (2-MER) SKD_A_2 2JKB C6_S1 -5.3 - Raw 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID SKD_B_2 2SLI C6_S1 -4.9 - Raw 2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL)-3-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCTANE-5-CARBOXYLIC ACID EQP_C_3 1DIM C6_S1 -3.9 - Raw (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID DAN_B_2 2SIM C6_S1 -3.4 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID

based on 1W8O Atome Sc:84.75 Type: No conserved side chain are recalculated after transfer of ligand

Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information SUGAR_B_2 1DIL C6_S1 -7.4 - Raw SUGAR (2-MER) KDM_A_3 2XZI C6_S1 -3.5 - Raw SUGAR ((2R,4S,5R,6R)-2,4,5-TRIHYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC-ACID) EQP_C_3 1DIM C6_S1 -3.3 - Raw (4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-ALPHA-D-GALACTO-1-OCTOPYRANOSYL)PHOSPHONIC ACID DAN_B_2 1EUS C6_S1 -3.2 - Raw 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID SIA_A_2 2BF6 C6_S1 -3.1 - Raw SUGAR (O-SIALIC ACID)