Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMYRLNIVSTNPSGSVQQQQQAQGQQVISSVVRPQQQQPPPQLALVQTGGSGGTTTTIIGLTSLNALNATTITGLVAGAAGSSTSAIAAAGASNSGSGPSTATTKHILKAATTNNNISIVKIVDDIMLKAVKVEPLPMDTGGGGGGVSMIPSSATTSGGVTVTAIPASVAPMPPVAAGTNVSSNGSVTVYASGKRRLESNEEWISSPSPGSVPGSAPPLSPSPGSQSTTYTTTMSNGYSSPMSTGSYDPYSPNGKMGREDLSPSSSLNGYTDGSDAKKQKKGPTPRQQEELCLVCGDRESGYHYNALTCEGCKGFFRRSVTKNAVYCCKFGHACEMDMYMRRKCQECRLKKCLAVGMRPECVVPENQCAIKRKEKKAQKEKDKVQTNATVSTTNSTYRSEILPILMKCDPPPHQAIPLLPEKLLQENRLRNIPLLTANQMAVIYKLIWYQDGYEQPSEEDLKRI-MIGSPNEEEDQHDVHFRHITEITILTVQLIVEFAKGLPAFTKIPQEDQITLLKACSSEVMMLRMARRYDAATDSILFANNRSYTRDSYRMAGMADTIEDLLHFCRQMFSLTVDNVEYALLTAIVIFSDRPGLEQAELVEHIQSYYIDTLRIYILNRHAGDPKCSVIFAKLLSILTELRTLGNQNSEMCFSLKLKNRKLPRFLEEIWDVQDIPPSMQAQMHSHGTQSSSSSSSSSSSSSNGSSNGNSSSNSNSSQHGPHPHPHGQQLTPNQQQHQQQHSQLQQVHANGSGSGGGSNNNSSSGGVVPGLGMLDQV
2R40 Chain:D (21-263)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------VPPLTANQKSLIARLVWYQEGYEQPSEEDLKRVTQT----------DMPFRQITEMTILTVQLIVEFAKGLPGFAKISQSDQITLLKACSSEVMMLRVARRYDAATDSVLFANNQAYTRDNYRKAGMAYVIEDLLHFCRCMYSMMMDNVHYALLTAIVIFSDRPGLEQPLLVEEIQRYYLNTLRVYILNQNSASPRCAVIFGKILGILTEIRTLGMQNSNMCISLKLKNRKLPPFLEEIWDVA--------------------------------------------------------------------------------------------------------
Receptor file (based on 2R40) :2R40_CHAIN_D.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2R40
Information :PDB GENE REGULATION 30-AUG-07 XXXX

Ligand:

Ligand pdb file :2R40_20E_D_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :20E_D_5
Ligand Type:non-polymer
Ligand Weight:480.640
Ligand Info:(2BETA,3BETA,5BETA,22R)-2,3,14,20,22,25-HEXAHYDROXYCHOLEST-7-EN-6-ONE
Cofactor(s):
2R40/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2R40_20E_D_5_Into_2R40_CHAIN_D.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-4.90 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-9.06 [pKa]
Docking affinity (XScore Software):-9.45 [pKa]
Docking affinity (DSX-Score Software):-7.80 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-7.8 [pKa]

Useful files:

Alignment file with ligand : complex.pir