Study : T0684 (jlpons@cbs.cnrs.fr)


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: 44

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

based on 1W87 Atome Sc:62.94Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_C_31QGYC3_S1-4.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31E63C3_S1-4.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_21QUFC3_S1-4.0-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31QH0C3_S1-3.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_22X3UC3_S1-3.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31W87C3_S1-3.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_22BSAC3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31W35C3_S1-3.6-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31W34C3_S1-3.1-RawFLAVIN-ADENINE DINUCLEOTIDE

based on 2BSA Atome Sc:65.89Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_A_31W87C3_S1-3.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_22X3UC3_S1-3.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_22BSAC3_S1-3.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_21QUFC3_S1-3.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31QH0C3_S1-3.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31W35C3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31E63C3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31QGYC3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31W34C3_S1-3.1-RawFLAVIN-ADENINE DINUCLEOTIDE

based on 1QUF Atome Sc:64.23Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_C_31QH0C3_S1-3.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31E63C3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31QGYC3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_21QUFC3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31W87C3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_22X3UC3_S1-3.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_22BSAC3_S1-3.5-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31W35C3_S1-3.4-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31W34C3_S1-3.3-RawFLAVIN-ADENINE DINUCLEOTIDE

based on 1QGY Atome Sc:62.94Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_C_31QGYC3_S1-3.6-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31QH0C3_S1-3.6-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_22BSAC3_S1-3.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_22X3UC3_S1-3.0-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_31E63C3_S1-3.0-RawFLAVIN-ADENINE DINUCLEOTIDE