Study : T0758 (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: 255

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

based on 1JQI Atome Sc:89.93Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_A_53MDDC1_S1-8.6-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_52PG0C1_S1-8.5-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_D_41UKWC1_S1-8.4-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_I_91JQIC1_S1-8.4-RawFLAVIN-ADENINE DINUCLEOTIDE
FDA_A_23SF6C1_S1-8.3-RawDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
FAD_B_21R2JC1_S1-8.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_91BUCC1_S1-8.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_32DVLC1_S1-7.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_E_52D29C1_S1-7.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_72UXWC1_S1-7.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_33NF4C1_S1-7.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_32WBIC1_S1-6.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAO_A_43P4TC1_S1-6.1-Raw[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(4AS,10AR)-7,8-DIMETHYL-2,4-DIOXO-1,3,4,4A,5,10A-HEXAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
FAD_E_51SIQC1_S1-6.0-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31IS2C1_S1-5.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_33DJLC1_S1-5.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_42Z1QC1_S1-5.4-RawFLAVIN-ADENINE DINUCLEOTIDE
CAA_E_51JQIC1_S1-5.1-RawACETOACETYL-COENZYME A
CAA_A_51BUCC1_S1-4.8-RawACETOACETYL-COENZYME A

based on 2WBI Atome Sc:90.49Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_A_32WBIC1_S1-8.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_D_41UKWC1_S1-8.0-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_52PG0C1_S1-7.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_91BUCC1_S1-7.5-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_I_91JQIC1_S1-7.4-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_32DVLC1_S1-7.3-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_53MDDC1_S1-7.3-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_E_52D29C1_S1-7.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31IS2C1_S1-7.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_72UXWC1_S1-6.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_33NF4C1_S1-6.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAO_A_43P4TC1_S1-6.7-Raw[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(4AS,10AR)-7,8-DIMETHYL-2,4-DIOXO-1,3,4,4A,5,10A-HEXAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
FAD_B_21R2JC1_S1-6.5-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_E_51SIQC1_S1-6.3-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_33DJLC1_S1-5.6-RawFLAVIN-ADENINE DINUCLEOTIDE
FDA_A_23SF6C1_S1-5.5-RawDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
CAA_E_51JQIC1_S1-5.3-RawACETOACETYL-COENZYME A
FAD_B_42Z1QC1_S1-4.0-RawFLAVIN-ADENINE DINUCLEOTIDE
CAA_A_51BUCC1_S1-3.5-RawACETOACETYL-COENZYME A

based on 1UKW Atome Sc:91.68Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_D_41UKWC1_S1-8.4-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_53MDDC1_S1-8.0-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_52PG0C1_S1-7.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FDA_A_23SF6C1_S1-7.4-RawDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
FAD_E_52D29C1_S1-7.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_21R2JC1_S1-7.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_I_91JQIC1_S1-7.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_32DVLC1_S1-7.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_91BUCC1_S1-7.0-RawFLAVIN-ADENINE DINUCLEOTIDE
FAO_A_43P4TC1_S1-6.8-Raw[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(4AS,10AR)-7,8-DIMETHYL-2,4-DIOXO-1,3,4,4A,5,10A-HEXAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
FAD_A_33NF4C1_S1-6.4-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_33DJLC1_S1-6.0-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_E_51SIQC1_S1-5.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_32WBIC1_S1-5.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31IS2C1_S1-5.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_72UXWC1_S1-5.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_42Z1QC1_S1-5.5-RawFLAVIN-ADENINE DINUCLEOTIDE
CAA_A_51BUCC1_S1-5.4-RawACETOACETYL-COENZYME A
CAA_E_51JQIC1_S1-4.4-RawACETOACETYL-COENZYME A

based on 2JIF Atome Sc:91.68Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_D_41UKWC1_S1-7.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_53MDDC1_S1-7.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FDA_A_23SF6C1_S1-7.7-RawDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
FAD_A_91BUCC1_S1-7.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_52PG0C1_S1-7.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_E_52D29C1_S1-6.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_72UXWC1_S1-6.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_I_91JQIC1_S1-6.6-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_21R2JC1_S1-6.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_32DVLC1_S1-6.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAO_A_43P4TC1_S1-6.1-Raw[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(4AS,10AR)-7,8-DIMETHYL-2,4-DIOXO-1,3,4,4A,5,10A-HEXAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
CAA_A_51BUCC1_S1-5.8-RawACETOACETYL-COENZYME A
CAA_E_51JQIC1_S1-5.8-RawACETOACETYL-COENZYME A
FAD_C_31IS2C1_S1-5.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_33NF4C1_S1-5.7-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_E_51SIQC1_S1-5.5-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_32WBIC1_S1-5.4-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_33DJLC1_S1-5.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_42Z1QC1_S1-4.4-RawFLAVIN-ADENINE DINUCLEOTIDE

based on 2VIG Atome Sc:93.13Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
FAD_A_53MDDC1_S1-8.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_52PG0C1_S1-8.1-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_D_41UKWC1_S1-7.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_I_91JQIC1_S1-7.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FDA_A_23SF6C1_S1-7.7-RawDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
FAD_A_91BUCC1_S1-7.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_E_52D29C1_S1-7.2-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_21R2JC1_S1-7.0-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_32DVLC1_S1-6.9-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_32WBIC1_S1-6.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_C_31IS2C1_S1-6.8-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_72UXWC1_S1-6.5-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_A_33NF4C1_S1-6.5-RawFLAVIN-ADENINE DINUCLEOTIDE
FAO_A_43P4TC1_S1-6.2-Raw[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4S)-5-[(4AS,10AR)-7,8-DIMETHYL-2,4-DIOXO-1,3,4,4A,5,10A-HEXAHYDROBENZO[G]PTERIDIN-10(2H)-YL]-2,3,4-TRIHYDROXYPENTYL DIHYDROGEN DIPHOSPHATE
FAD_A_33DJLC1_S1-5.5-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_E_51SIQC1_S1-5.4-RawFLAVIN-ADENINE DINUCLEOTIDE
FAD_B_42Z1QC1_S1-4.4-RawFLAVIN-ADENINE DINUCLEOTIDE