Study : T0738
(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: 150
(Click on Model to display complexes with selected ligand(s))
based on
3AK4
Atome Sc:
92.53
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAD_A_5
3AK4
C2_S1
-11.2
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_9
1GCO
C2_S1
-10.1
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_5
1NFF
C2_S1
-10.1
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_E_5
1EDO
C2_S1
-9.7
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_M_13
1X1T
C2_S1
-9.7
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_5
1VL8
C2_S1
-9.4
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_5
2D1Y
C2_S1
-9.4
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_9
1FMC
C2_S1
-9.1
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_3
2AE2
C2_S1
-8.8
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
1X7G
C2_S1
-8.6
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_3
3SJ7
C2_S1
-8.5
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_I_9
1GEE
C2_S1
-8.4
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_C_3
1XSE
C2_S1
-8.4
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_I_9
1ZK4
C2_S1
-8.1
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_3
3OP4
C2_S1
-7.8
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
3AI3
C2_S1
-7.8
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_5
2CFC
C2_S1
-6.8
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_9
1W6U
C2_S1
-6.7
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_3
1N5D
C2_S1
-6.1
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_13
1UZN
C2_S1
-5.4
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
3TZC
C2_S1
-4.0
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_2
1HDO
C2_S1
-3.1
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
based on
1VL8
Atome Sc:
93.13
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAP_A_5
1VL8
C2_S1
-11.6
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
1X7G
C2_S1
-10.1
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_E_5
1EDO
C2_S1
-9.9
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
3AI3
C2_S1
-9.6
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_5
1NFF
C2_S1
-8.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_C_3
1XSE
C2_S1
-8.7
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_5
3AK4
C2_S1
-8.2
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_3
2AE2
C2_S1
-8.1
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_I_9
1GEE
C2_S1
-8.0
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_M_13
1X1T
C2_S1
-8.0
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_A_3
3SJ7
C2_S1
-7.8
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_5
2CFC
C2_S1
-7.8
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_9
1GCO
C2_S1
-7.7
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_9
1W6U
C2_S1
-7.7
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_3
1N5D
C2_S1
-7.6
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_3
3OP4
C2_S1
-7.2
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_9
1FMC
C2_S1
-7.1
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_5
2D1Y
C2_S1
-7.1
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_I_9
1ZK4
C2_S1
-6.2
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_2
1HDO
C2_S1
-5.7
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_13
1UZN
C2_S1
-4.6
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
3TZC
C2_S1
-4.3
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
based on
1IY8
Atome Sc:
94.99
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAP_A_5
1VL8
C2_S1
-7.0
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_3
3OP4
C2_S1
-7.0
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_3
3SJ7
C2_S1
-7.0
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_5
3AK4
C2_S1
-6.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_9
1GCO
C2_S1
-6.7
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_9
1GEE
C2_S1
-6.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_E_5
1EDO
C2_S1
-6.3
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_3
2AE2
C2_S1
-6.2
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_5
2D1Y
C2_S1
-6.2
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_5
1NFF
C2_S1
-6.1
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_5
3AI3
C2_S1
-6.0
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_9
1W6U
C2_S1
-5.9
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_M_13
1X1T
C2_S1
-5.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_5
1X7G
C2_S1
-5.3
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_I_9
1ZK4
C2_S1
-5.2
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_2
1HDO
C2_S1
-5.0
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_3
1XSE
C2_S1
-4.9
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_9
1FMC
C2_S1
-4.8
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_5
3TZC
C2_S1
-4.4
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_3
1N5D
C2_S1
-4.4
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_5
2CFC
C2_S1
-4.4
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
CBO_A_5
1HDC
C2_S1
-4.2
-
Raw
CARBENOXOLONE
NAP_A_13
1UZN
C2_S1
-3.5
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
based on
1X1T
Atome Sc:
92.45
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAD_M_13
1X1T
C2_S1
-9.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_5
3AK4
C2_S1
-8.8
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_5
1NFF
C2_S1
-8.7
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_9
1GEE
C2_S1
-7.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_9
1GCO
C2_S1
-7.7
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_5
2D1Y
C2_S1
-7.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_9
1FMC
C2_S1
-7.6
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_5
2CFC
C2_S1
-6.0
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_3
2AE2
C2_S1
-5.6
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
1X7G
C2_S1
-5.5
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
1VL8
C2_S1
-5.2
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_3
1N5D
C2_S1
-5.1
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_I_9
1ZK4
C2_S1
-5.0
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_3
3OP4
C2_S1
-5.0
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_3
3SJ7
C2_S1
-5.0
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_3
1XSE
C2_S1
-4.9
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
3AI3
C2_S1
-4.8
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_2
1HDO
C2_S1
-4.2
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_13
1UZN
C2_S1
-3.9
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_E_5
1EDO
C2_S1
-3.8
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
3TZC
C2_S1
-3.3
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
based on
2CFC
Atome Sc:
92.48
Type:
No conserved side chain are recalculated after transfer of ligand
Ligand
Origin
Active Site
pKd (Avg)
Cofactor
Transfer
Information
NAP_E_5
1EDO
C2_S1
-8.0
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
3AI3
C2_S1
-7.1
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_5
1NFF
C2_S1
-6.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_5
1VL8
C2_S1
-6.7
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_3
2AE2
C2_S1
-6.6
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_9
1FMC
C2_S1
-6.5
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_3
3OP4
C2_S1
-6.4
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_5
2CFC
C2_S1
-6.4
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_5
1X7G
C2_S1
-6.4
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_M_13
1X1T
C2_S1
-6.4
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_5
3AK4
C2_S1
-6.3
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_9
1GEE
C2_S1
-6.2
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_C_3
1N5D
C2_S1
-6.2
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_3
1XSE
C2_S1
-6.1
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_I_9
1GCO
C2_S1
-5.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_A_3
3SJ7
C2_S1
-5.5
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_5
2D1Y
C2_S1
-4.9
-
Raw
NICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_I_9
1ZK4
C2_S1
-4.8
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_5
3TZC
C2_S1
-4.5
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_9
1W6U
C2_S1
-3.4
-
Raw
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_B_2
2FR1
C2_S1
-3.0
-
Raw
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE