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:96.52Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_43B4WC5_S1-7.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_131UXTC5_S1-6.4-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_33JU8C5_S1-5.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_33IWJC5_S1-4.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_31AD3C5_S1-4.5-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_I_91KY8C5_S1-4.2-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
DXC_M_132OPXC5_S1-3.3-Raw(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
DXC_E_52OPXC5_S1-3.1-Raw(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID

based on 1A4S Atome Sc:95.55Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_43B4WC5_S1-7.5-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_I_91KY8C5_S1-6.4-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_131UXTC5_S1-6.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_33JU8C5_S1-5.1-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_33IWJC5_S1-4.3-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_31AD3C5_S1-3.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
DXC_M_132OPXC5_S1-3.2-Raw(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID

based on 3IWJ Atome Sc:97.93Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_33IWJC5_S1-5.0-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_43B4WC5_S1-4.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_31AD3C5_S1-4.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_131UXTC5_S1-3.5-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
DXC_M_132OPXC5_S1-3.2-Raw(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID
NAD_A_33JU8C5_S1-3.0-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE

based on 2D4E Atome Sc:96.07Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_43B4WC5_S1-4.8-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_31AD3C5_S1-4.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_33IWJC5_S1-4.5-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_131UXTC5_S1-3.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_33JU8C5_S1-3.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
DXC_E_52OPXC5_S1-3.1-Raw(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID

based on 3ED6 Atome Sc:98.20Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_31AD3C5_S1-3.9-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_33IWJC5_S1-3.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
DXC_M_132OPXC5_S1-3.6-Raw(3ALPHA,5ALPHA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID