Study : T0733 (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: 141

(Click on Model to display complexes with selected ligand(s))

based on 3Q2I Atome Sc:92.24Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_23Q2IC3_S1-9.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_32IXAC3_S1-7.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_33M2TC3_S1-6.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_51ZH8C3_S1-6.5-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
HP7_A_33Q2IC3_S1-3.2-Raw(2S,3S,4R,5R,6R)-5-ACETAMIDO-6-[[[(2R,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHOXY-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXY-3,4-DIHYDROXY-OXANE-2-CARBOXYLIC ACID

based on 3EZY Atome Sc:84.89Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_23Q2IC3_S1-7.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAD_A_32IXAC3_S1-6.5-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NAP_A_51ZH8C3_S1-4.7-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_33M2TC3_S1-4.2-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_A_51H6AC3_S1-3.8-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_51H6CC3_S1-3.4-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_51H6BC3_S1-3.1-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

based on 1H6D Atome Sc:92.09Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_32IXAC3_S1-3.8-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE
NDP_A_51H6AC3_S1-3.6-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAP_A_51ZH8C3_S1-3.4-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_51H6BC3_S1-3.3-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_M_131RYDC3_S1-3.2-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NDP_A_51H6CC3_S1-3.2-RawNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_33M2TC3_S1-3.0-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE

based on 3FHL Atome Sc:86.73Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAP_A_51ZH8C3_S1-3.7-RawNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
NAD_A_23Q2IC3_S1-3.6-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE

based on 3OHS Atome Sc:85.89Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
NAD_A_23Q2IC3_S1-3.7-RawNICOTINAMIDE-ADENINE-DINUCLEOTIDE