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:92.53Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_53AK4C2_S1-11.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_91GCOC2_S1-10.1-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_51NFFC2_S1-10.1-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_E_51EDOC2_S1-9.7-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_M_131X1TC2_S1-9.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_51VL8C2_S1-9.4-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_52D1YC2_S1-9.4-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_91FMCC2_S1-9.1-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_32AE2C2_S1-8.8-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_51X7GC2_S1-8.6-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_33SJ7C2_S1-8.5-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_I_91GEEC2_S1-8.4-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_C_31XSEC2_S1-8.4-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_I_91ZK4C2_S1-8.1-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_33OP4C2_S1-7.8-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_53AI3C2_S1-7.8-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_52CFCC2_S1-6.8-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_91W6UC2_S1-6.7-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_31N5DC2_S1-6.1-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_131UZNC2_S1-5.4-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_53TZCC2_S1-4.0-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_21HDOC2_S1-3.1-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

based on 1VL8 Atome Sc:93.13Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAP_A_51VL8C2_S1-11.6-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_51X7GC2_S1-10.1-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_E_51EDOC2_S1-9.9-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_53AI3C2_S1-9.6-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_51NFFC2_S1-8.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_C_31XSEC2_S1-8.7-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_53AK4C2_S1-8.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_32AE2C2_S1-8.1-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_I_91GEEC2_S1-8.0-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_M_131X1TC2_S1-8.0-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_A_33SJ7C2_S1-7.8-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_52CFCC2_S1-7.8-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_91GCOC2_S1-7.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_91W6UC2_S1-7.7-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_31N5DC2_S1-7.6-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_33OP4C2_S1-7.2-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_91FMCC2_S1-7.1-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_52D1YC2_S1-7.1-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_I_91ZK4C2_S1-6.2-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_21HDOC2_S1-5.7-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_131UZNC2_S1-4.6-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_53TZCC2_S1-4.3-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

based on 1IY8 Atome Sc:94.99Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAP_A_51VL8C2_S1-7.0-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_33OP4C2_S1-7.0-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_33SJ7C2_S1-7.0-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_53AK4C2_S1-6.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_91GCOC2_S1-6.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_91GEEC2_S1-6.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_E_51EDOC2_S1-6.3-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_32AE2C2_S1-6.2-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_52D1YC2_S1-6.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_51NFFC2_S1-6.1-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_53AI3C2_S1-6.0-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_91W6UC2_S1-5.9-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_M_131X1TC2_S1-5.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_51X7GC2_S1-5.3-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_I_91ZK4C2_S1-5.2-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_21HDOC2_S1-5.0-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_31XSEC2_S1-4.9-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_91FMCC2_S1-4.8-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_53TZCC2_S1-4.4-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_31N5DC2_S1-4.4-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_52CFCC2_S1-4.4-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
CBO_A_51HDCC2_S1-4.2-RawCARBENOXOLONE
NAP_A_131UZNC2_S1-3.5-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

based on 1X1T Atome Sc:92.45Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_M_131X1TC2_S1-9.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_53AK4C2_S1-8.8-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_51NFFC2_S1-8.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_91GEEC2_S1-7.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_91GCOC2_S1-7.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_E_52D1YC2_S1-7.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_91FMCC2_S1-7.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_52CFCC2_S1-6.0-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_32AE2C2_S1-5.6-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_51X7GC2_S1-5.5-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_51VL8C2_S1-5.2-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_31N5DC2_S1-5.1-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_I_91ZK4C2_S1-5.0-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_33OP4C2_S1-5.0-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_33SJ7C2_S1-5.0-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_31XSEC2_S1-4.9-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_53AI3C2_S1-4.8-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_21HDOC2_S1-4.2-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_131UZNC2_S1-3.9-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_E_51EDOC2_S1-3.8-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_53TZCC2_S1-3.3-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

based on 2CFC Atome Sc:92.48Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAP_E_51EDOC2_S1-8.0-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_53AI3C2_S1-7.1-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_51NFFC2_S1-6.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_51VL8C2_S1-6.7-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_32AE2C2_S1-6.6-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_91FMCC2_S1-6.5-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_33OP4C2_S1-6.4-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_52CFCC2_S1-6.4-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_51X7GC2_S1-6.4-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_M_131X1TC2_S1-6.4-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_53AK4C2_S1-6.3-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_I_91GEEC2_S1-6.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_C_31N5DC2_S1-6.2-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_C_31XSEC2_S1-6.1-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_I_91GCOC2_S1-5.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_A_33SJ7C2_S1-5.5-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_E_52D1YC2_S1-4.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_I_91ZK4C2_S1-4.8-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_53TZCC2_S1-4.5-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_91W6UC2_S1-3.4-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_B_22FR1C2_S1-3.0-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE