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:
77.95
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
CHAIN_B_2
3B7S
C4_S1
-5.1
-
Raw
RSR peptide
BES_A_7
1HS6
C4_S1
-4.9
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_3
3EBH
C4_S1
-4.4
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_2
2XQ0
C4_S1
-4.2
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
based on
3B34
Atome Sc:
75.59
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
CHAIN_B_2
3B7S
C4_S1
-4.6
-
Raw
RSR peptide
BES_A_7
1HS6
C4_S1
-4.3
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_3
3EBH
C4_S1
-3.6
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_2
2XQ0
C4_S1
-3.3
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
based on
1Z5H
Atome Sc:
82.58
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
BES_A_7
1HS6
C4_S1
-3.6
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_2
2XQ0
C4_S1
-3.3
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_3
3EBH
C4_S1
-3.2
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
based on
1HS6
Atome Sc:
92.81
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
BES_A_7
1HS6
C4_S1
-4.2
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID
BES_A_3
3EBH
C4_S1
-3.6
-
Raw
2-(3-AMINO-2-HYDROXY-4-PHENYL-BUTYRYLAMINO)-4-METHYL-PENTANOIC ACID