Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMIKWNELRLQRRTSQTPLEENRSCSSDESFSLASIWTPNREQELHVLEDRISFSVFELEGVYLNPLLVSWSKPRLRSLVADVAATWAKEGPYSAEFDCISSRLFDAISTEQTCQLRSTCLLSVRQWLGSAQHRWDVTCVLIALLTVSILCIVFLAVFGRTQAVCVVFSTMLSVAVVLMYVVAVFVLHHNTYADAASRYFREEVVRAAQKKMEEEEMAEKRDVGSRSGYRHRGAVKTSRDAADNGCRGYTAGDDDTGVDDEYMEDEISIAVRNLRALTEGSTHPVTNAPPYYRLSDRPHSGKCDNGGAGGGFEDDMTLADGNYASLTSRSLQAGDKAKQQFEEDRENRLLLSRGTFEQHQAHMDQQESHRVHERMNAQQALRPTKQATPSSTSGATGAQTRPSTADSGGSGRQEQLTRGGRDGKKIVMQEQQPLQQLADLPENVNVTALLFCRNAGVLSQVASSLWERNFMLLRVSNLQALNKFNRGSERFGVVLIHAPDVAEGSAELETALSWLQVERRPVFFFSRSAMAYPASVPFSARLLVPFSSTSLNALLLAGIGVESEHGCVSSPLLPQQEQERHQQQCPSQPFQVPPYTLGRRLGGGAFGNVFEAEMEHTGARCAVKRMYLKEDSNQDEEQQVNSGVAGACAGGSGTLAAGANSATSPRAAAVEEEVGGATTAVGSQLRDIAQEVEIMSSLQHPNIVRYYYCERDDNCISIFMELCTGGSLRSLIHS--GKLV-NPPEIKHLLREIISAVSYLHNMRIVHRDLKPDNVLFR--QGHIKITDFGTAVHKHGGDLRLIRGTFAYMAPEILVGDP--YGRACDVWSIGCIAAEVLSVELPQHALGLPEMCDYYRAMGE-NSELPIECDVPGVRDFLLACLQRNPNQRSTAAELFYHPILQARDTSIHDWMVEVVARRRRMQQQQQALHRNGLGSRTGGGAGGLGGNHQVSSNGPNNNGGMNCANAGDRFDLHSVGSAQSLDSSKLV
4BID Chain:A (65-280)----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------EEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKR------EEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIP-ESMSAEAKAFILKCFEPDPDKRACANDLLV------------DEFLK--------------------------------------------------------------------------
Receptor file (based on 4BID) :4BID_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4BID
Information :PDB TRANSFERASE 10-APR-13 XXXX

Ligand:

Ligand pdb file :4BID_IE8_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IE8_A_4
Ligand Type:non-polymer
Ligand Weight:396.448
Ligand Info:5-[(1R)-2-AMINO-1-PHENYLETHOXY]-2-(FURAN-3-YL)-3-{1H-PYRROLO[2,3-B]PYRIDIN-3-YL}PYRIDINE
Cofactor(s):
4BID/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4BID_IE8_A_4_Into_4BID_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):3.67 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.36 [pKd]
Docking affinity (XScore Software):9.02 [pKd]
Docking affinity (DSX-Score Software):6.25 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir