Study : T0699 (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: 137

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

based on 1INI Atome Sc:89.72Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
CDM_E_51INIC1_S1-6.4-Raw4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
CDM_A_33Q80C1_S1-6.0-Raw4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
C5P_A_32XWMC1_S1-4.5-RawCYTIDINE-5'-MONOPHOSPHATE
CTP_A_42XWLC1_S1-4.0-RawCYTIDINE-5'-TRIPHOSPHATE
CTP_A_43Q7UC1_S1-3.9-RawCYTIDINE-5'-TRIPHOSPHATE
CTP_G_71I52C1_S1-3.8-RawCYTIDINE-5'-TRIPHOSPHATE
CDF_A_32VSIC1_S1-3.7-Raw4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-ALPHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE
CTP_A_51VPAC1_S1-3.6-RawCYTIDINE-5'-TRIPHOSPHATE
CTP_A_42Y6PC1_S1-3.3-RawCYTIDINE-5'-TRIPHOSPHATE
C5P_A_131W77C1_S1-3.1-RawCYTIDINE-5'-MONOPHOSPHATE

based on 3Q80 Atome Sc:88.71Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
CDM_A_33Q80C1_S1-6.2-Raw4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
CDM_E_51INIC1_S1-5.6-Raw4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
C5P_A_32XWMC1_S1-4.3-RawCYTIDINE-5'-MONOPHOSPHATE
CTP_A_42XWLC1_S1-3.7-RawCYTIDINE-5'-TRIPHOSPHATE
CTP_A_51VPAC1_S1-3.5-RawCYTIDINE-5'-TRIPHOSPHATE
CTP_A_43Q7UC1_S1-3.5-RawCYTIDINE-5'-TRIPHOSPHATE
CTP_A_42Y6PC1_S1-3.5-RawCYTIDINE-5'-TRIPHOSPHATE
CDF_A_32VSIC1_S1-3.2-Raw4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-ALPHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE

based on 2YC5 Atome Sc:90.90Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
MW5_A_22YC3C1_S1-7.1-Raw6-BENZYL-5-CHLORO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7(3H)-ONE
CDF_A_32VSIC1_S1-3.5-Raw4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-ALPHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE
CTP_A_42Y6PC1_S1-3.1-RawCYTIDINE-5'-TRIPHOSPHATE
C5P_A_32XWMC1_S1-3.1-RawCYTIDINE-5'-MONOPHOSPHATE
C5P_A_131W77C1_S1-3.1-RawCYTIDINE-5'-MONOPHOSPHATE
C_A_131W55C1_S1-3.0-RawCYTIDINE-5'-MONOPHOSPHATE

based on 2YC3 Atome Sc:94.81Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
MW5_A_22YC3C1_S1-7.2-Raw6-BENZYL-5-CHLORO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7(3H)-ONE
CDF_A_32VSIC1_S1-3.6-Raw4-AMINO-1-{5-O-[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]-ALPHA-D-ARABINOFURANOSYL}PYRIMIDIN-2(1H)-ONE
C_A_131W55C1_S1-3.1-RawCYTIDINE-5'-MONOPHOSPHATE
C5P_A_32XWMC1_S1-3.0-RawCYTIDINE-5'-MONOPHOSPHATE