Study : T0682 (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: 268

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

based on 2EI4 Atome Sc:85.15Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
RET_A_101E12C2_S1-8.1-RawRETINAL
RET_A_23UG9C2_S1-8.0-RawRETINAL
RET_A_41QKOC2_S1-7.9-RawRETINAL
RET_A_21XIOC2_S1-7.9-RawRETINAL
RET_A_53AM6C2_S1-7.7-RawRETINAL
RET_A_22WJKC2_S1-7.7-RawRETINAL
RET_A_41FBBC2_S1-7.6-RawRETINAL
RET_A_71UCQC2_S1-7.6-RawRETINAL
RET_A_123DDLC2_S1-7.6-RawRETINAL
RET_A_43QBGC2_S1-7.6-RawRETINAL
RET_A_32ZFEC2_S1-7.5-RawRETINAL
RET_A_71CWQC2_S1-7.5-RawRETINAL
RET_A_71IXFC2_S1-7.5-RawRETINAL
RET_A_21R2NC2_S1-7.4-RawRETINAL
RET_A_192JAFC2_S1-7.4-RawRETINAL
RET_A_22ZZLC2_S1-7.4-RawRETINAL
RET_A_71IW6C2_S1-7.4-RawRETINAL
RET_A_32EI4C2_S1-7.4-RawRETINAL
RET_A_41VJMC2_S1-7.4-RawRETINAL
RET_A_41QHJC2_S1-7.4-RawRETINAL
RET_A_71DZEC2_S1-7.2-RawRETINAL
RET_A_71IW9C2_S1-7.2-RawRETINAL
RET_A_41QKPC2_S1-7.2-RawRETINAL
RET_A_31PY6C2_S1-7.1-RawRETINAL
RET_A_71QM8C2_S1-7.1-RawRETINAL
RET_A_33HAOC2_S1-7.1-RawRETINAL
RET_B_101CWQC2_S1-6.9-RawRETINAL
RET_A_33COCC2_S1-6.8-RawRETINAL
RET_A_23QAPC2_S1-6.3-RawRETINAL
RET_A_31H68C2_S1-6.1-RawRETINAL
22B_A_42EI4C2_S1-4.2-RawBACTERIORUBERIN
PH1_Y_251QHJC2_S1-3.9-Raw1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE
PEE_G_71XIOC2_S1-3.1-RawPHOSPHATIDYLETHANOLAMINE

based on 1XIO Atome Sc:86.00Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
RET_A_21XIOC2_S1-8.3-RawRETINAL
RET_A_43QBGC2_S1-8.1-RawRETINAL
RET_A_53AM6C2_S1-7.8-RawRETINAL
RET_A_41FBBC2_S1-7.8-RawRETINAL
RET_A_41QKOC2_S1-7.8-RawRETINAL
RET_A_71UCQC2_S1-7.7-RawRETINAL
RET_A_192JAFC2_S1-7.6-RawRETINAL
RET_A_22ZZLC2_S1-7.6-RawRETINAL
RET_A_41QKPC2_S1-7.6-RawRETINAL
RET_A_41QHJC2_S1-7.5-RawRETINAL
RET_A_41VJMC2_S1-7.5-RawRETINAL
RET_A_32EI4C2_S1-7.4-RawRETINAL
RET_A_71CWQC2_S1-7.4-RawRETINAL
RET_A_71DZEC2_S1-7.4-RawRETINAL
RET_B_101CWQC2_S1-7.4-RawRETINAL
RET_A_33COCC2_S1-7.3-RawRETINAL
RET_A_71IW9C2_S1-7.2-RawRETINAL
RET_A_32ZFEC2_S1-7.2-RawRETINAL
RET_A_71QM8C2_S1-7.1-RawRETINAL
RET_A_33HAOC2_S1-7.0-RawRETINAL
RET_A_31H68C2_S1-7.0-RawRETINAL
RET_A_71IW6C2_S1-7.0-RawRETINAL
RET_A_23UG9C2_S1-6.9-RawRETINAL
RET_A_31PY6C2_S1-6.8-RawRETINAL
RET_A_71IXFC2_S1-6.8-RawRETINAL
RET_A_23QAPC2_S1-6.6-RawRETINAL
RET_A_101E12C2_S1-6.6-RawRETINAL
RET_A_21R2NC2_S1-6.5-RawRETINAL
RET_A_22WJKC2_S1-6.3-RawRETINAL
RET_A_123DDLC2_S1-6.0-RawRETINAL
PH1_Y_251QHJC2_S1-3.9-Raw1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE
PEE_G_71XIOC2_S1-3.0-RawPHOSPHATIDYLETHANOLAMINE

based on 3AM6 Atome Sc:85.69Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
RET_A_22WJKC2_S1-7.4-RawRETINAL
RET_A_71QM8C2_S1-7.4-RawRETINAL
RET_A_43QBGC2_S1-7.3-RawRETINAL
RET_A_23UG9C2_S1-7.3-RawRETINAL
RET_A_101E12C2_S1-7.3-RawRETINAL
RET_A_21XIOC2_S1-7.3-RawRETINAL
RET_A_53AM6C2_S1-7.2-RawRETINAL
RET_A_123DDLC2_S1-7.2-RawRETINAL
RET_A_41FBBC2_S1-7.1-RawRETINAL
RET_A_41QKOC2_S1-6.9-RawRETINAL
RET_A_33HAOC2_S1-6.9-RawRETINAL
RET_A_192JAFC2_S1-6.8-RawRETINAL
RET_A_41VJMC2_S1-6.8-RawRETINAL
RET_A_21R2NC2_S1-6.8-RawRETINAL
RET_A_32EI4C2_S1-6.8-RawRETINAL
RET_A_41QKPC2_S1-6.7-RawRETINAL
RET_A_33COCC2_S1-6.7-RawRETINAL
RET_A_41QHJC2_S1-6.7-RawRETINAL
RET_A_22ZZLC2_S1-6.6-RawRETINAL
RET_A_71CWQC2_S1-6.6-RawRETINAL
RET_A_71UCQC2_S1-6.6-RawRETINAL
RET_A_32ZFEC2_S1-6.5-RawRETINAL
RET_A_71IW6C2_S1-6.5-RawRETINAL
RET_A_71DZEC2_S1-6.4-RawRETINAL
RET_A_71IW9C2_S1-6.3-RawRETINAL
RET_A_31PY6C2_S1-6.2-RawRETINAL
RET_A_23QAPC2_S1-6.1-RawRETINAL
RET_B_101CWQC2_S1-5.9-RawRETINAL
RET_A_31H68C2_S1-5.9-RawRETINAL
RET_A_71IXFC2_S1-5.6-RawRETINAL
CLR_A_73AM6C2_S1-3.9-RawCHOLESTEROL
PEE_G_71XIOC2_S1-3.7-RawPHOSPHATIDYLETHANOLAMINE
PH1_V_221QHJC2_S1-3.5-Raw1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE
CLR_A_63AM6C2_S1-3.2-RawCHOLESTEROL

based on 1C3W Atome Sc:86.66Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
RET_A_101E12C2_S1-7.3-RawRETINAL
RET_A_71UCQC2_S1-7.1-RawRETINAL
RET_A_22WJKC2_S1-7.1-RawRETINAL
RET_A_41FBBC2_S1-7.0-RawRETINAL
RET_A_41QKOC2_S1-7.0-RawRETINAL
RET_A_123DDLC2_S1-6.9-RawRETINAL
RET_A_22ZZLC2_S1-6.9-RawRETINAL
RET_A_21XIOC2_S1-6.9-RawRETINAL
RET_A_21R2NC2_S1-6.8-RawRETINAL
RET_A_43QBGC2_S1-6.8-RawRETINAL
RET_A_23UG9C2_S1-6.7-RawRETINAL
RET_A_71DZEC2_S1-6.7-RawRETINAL
RET_A_71CWQC2_S1-6.6-RawRETINAL
RET_A_71IW6C2_S1-6.5-RawRETINAL
RET_A_32ZFEC2_S1-6.5-RawRETINAL
RET_A_192JAFC2_S1-6.5-RawRETINAL
RET_A_41QKPC2_S1-6.5-RawRETINAL
RET_A_53AM6C2_S1-6.5-RawRETINAL
RET_A_71QM8C2_S1-6.5-RawRETINAL
RET_A_41VJMC2_S1-6.5-RawRETINAL
RET_A_41QHJC2_S1-6.5-RawRETINAL
RET_A_32EI4C2_S1-6.4-RawRETINAL
RET_A_33HAOC2_S1-6.3-RawRETINAL
RET_B_101CWQC2_S1-6.2-RawRETINAL
RET_A_71IW9C2_S1-6.2-RawRETINAL
RET_A_71IXFC2_S1-6.2-RawRETINAL
RET_A_31PY6C2_S1-6.2-RawRETINAL
RET_A_33COCC2_S1-6.0-RawRETINAL
RET_A_23QAPC2_S1-5.9-RawRETINAL
RET_A_31H68C2_S1-5.6-RawRETINAL
PH1_Y_251QHJC2_S1-4.4-Raw1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE
LI1_G_71C3WC2_S1-3.3-Raw1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL
PEE_G_71XIOC2_S1-3.1-RawPHOSPHATIDYLETHANOLAMINE

based on 3DDL Atome Sc:90.30Type: No conserved side chain are recalculated after transfer of ligand
Ligand Origin Active Site pKd (Avg) Cofactor Transfer Information
RET_A_101E12C2_S1-7.2-RawRETINAL
RET_A_123DDLC2_S1-7.2-RawRETINAL
RET_A_22WJKC2_S1-6.8-RawRETINAL
RET_A_41FBBC2_S1-6.8-RawRETINAL
RET_A_53AM6C2_S1-6.8-RawRETINAL
RET_A_21XIOC2_S1-6.7-RawRETINAL
RET_A_43QBGC2_S1-6.7-RawRETINAL
RET_A_192JAFC2_S1-6.7-RawRETINAL
RET_A_23QAPC2_S1-6.6-RawRETINAL
RET_A_41QHJC2_S1-6.6-RawRETINAL
RET_A_41VJMC2_S1-6.6-RawRETINAL
RET_A_41QKOC2_S1-6.6-RawRETINAL
RET_A_23UG9C2_S1-6.6-RawRETINAL
RET_A_22ZZLC2_S1-6.5-RawRETINAL
RET_A_71CWQC2_S1-6.5-RawRETINAL
RET_A_71DZEC2_S1-6.4-RawRETINAL
RET_A_31H68C2_S1-6.4-RawRETINAL
RET_A_32EI4C2_S1-6.3-RawRETINAL
RET_A_71QM8C2_S1-6.3-RawRETINAL
RET_A_41QKPC2_S1-6.3-RawRETINAL
RET_A_71UCQC2_S1-6.1-RawRETINAL
RET_A_31PY6C2_S1-6.0-RawRETINAL
RET_A_71IXFC2_S1-5.9-RawRETINAL
RET_A_33HAOC2_S1-5.8-RawRETINAL
RET_A_33COCC2_S1-5.7-RawRETINAL
RET_A_71IW9C2_S1-5.7-RawRETINAL
RET_B_101CWQC2_S1-5.6-RawRETINAL
RET_A_71IW6C2_S1-5.6-RawRETINAL
RET_A_32ZFEC2_S1-5.6-RawRETINAL
RET_A_21R2NC2_S1-5.5-RawRETINAL
PEE_G_71XIOC2_S1-3.0-RawPHOSPHATIDYLETHANOLAMINE