Study : T0692
(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: 125
(Click on Model to display complexes with selected ligand(s))
based on
1BXS
Atome Sc:
96.52
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAD_A_4
3B4W
C5_S1
-7.7
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_13
1UXT
C5_S1
-6.4
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
3JU8
C5_S1
-5.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
3IWJ
C5_S1
-4.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
1AD3
C5_S1
-4.5
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_I_9
1KY8
C5_S1
-4.2
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
DXC_M_13
2OPX
C5_S1
-3.3
-
Raw
(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
DXC_E_5
2OPX
C5_S1
-3.1
-
Raw
(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
based on
1A4S
Atome Sc:
95.55
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAD_A_4
3B4W
C5_S1
-7.5
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_I_9
1KY8
C5_S1
-6.4
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_13
1UXT
C5_S1
-6.2
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
3JU8
C5_S1
-5.1
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
3IWJ
C5_S1
-4.3
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
1AD3
C5_S1
-3.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
DXC_M_13
2OPX
C5_S1
-3.2
-
Raw
(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
based on
3IWJ
Atome Sc:
97.93
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAD_A_3
3IWJ
C5_S1
-5.0
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_4
3B4W
C5_S1
-4.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
1AD3
C5_S1
-4.2
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_13
1UXT
C5_S1
-3.5
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
DXC_M_13
2OPX
C5_S1
-3.2
-
Raw
(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
NAD_A_3
3JU8
C5_S1
-3.0
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
based on
2D4E
Atome Sc:
96.07
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAD_A_4
3B4W
C5_S1
-4.8
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
1AD3
C5_S1
-4.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
3IWJ
C5_S1
-4.5
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
3JU8
C5_S1
-3.2
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_13
1UXT
C5_S1
-3.2
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
DXC_E_5
2OPX
C5_S1
-3.1
-
Raw
(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
based on
3ED6
Atome Sc:
98.20
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAD_A_3
1AD3
C5_S1
-3.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_3
3IWJ
C5_S1
-3.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
DXC_M_13
2OPX
C5_S1
-3.6
-
Raw
(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID