Study : T0726 (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: 87

(Click on Model to display complexes with selected ligand(s))

based on 3EBH Atome Sc:77.95Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
CHAIN_B_23B7SC4_S1-5.1-RawRSR peptide
BES_A_71HS6C4_S1-4.9-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_33EBHC4_S1-4.4-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_22XQ0C4_S1-4.2-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID

based on 3B34 Atome Sc:75.59Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
CHAIN_B_23B7SC4_S1-4.6-RawRSR peptide
BES_A_71HS6C4_S1-4.3-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_33EBHC4_S1-3.6-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_22XQ0C4_S1-3.3-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID

based on 1Z5H Atome Sc:82.58Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
BES_A_71HS6C4_S1-3.6-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_22XQ0C4_S1-3.3-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_33EBHC4_S1-3.2-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID

based on 1HS6 Atome Sc:92.81Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
BES_A_71HS6C4_S1-4.2-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_33EBHC4_S1-3.6-Raw2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID