Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMIKWNELRLQRRTSQTPLEENRSCSSDESFSLASIWTPNREQELHVLEDRISFSVFELEGVYLNPLLVSWSKPRLRSLVADVAATWAKEGPYSAEFDCISSRLFDAISTEQTCQLRSTCLLSVRQWLGSAQHRWDVTCVLIALLTVSILCIVFLAVFGRTQAVCVVFSTMLSVAVVLMYVVAVFVLHHNTYADAASRYFREEVVRAAQKKMEEEEMAEKRDVGSRSGYRHRGAVKTSRDAADNGCRGYTAGDDDTGVDDEYMEDEISIAVRNLRALTEGSTHPVTNAPPYYRLSDRPHSGKCDNGGAGGGFEDDMTLADGNYASLTSRSLQAGDKAKQQFEEDRENRLLLSRGTFEQHQAHMDQQESHRVHERMNAQQALRPTKQATPSSTSGATGAQTRPSTADSGGSGRQEQLTRGGRDGKKIVMQEQQPLQQLADLPENVNVTALLFCRNAGVLSQVASSLWERNFMLLRVSNLQALNKFNRGSERFGVVLIHAPDVAEGSAELETALSWLQVERRPVFFFSRSAMAYPASVPFSARLLVPFSSTSLNALLLAGIGVESEHGCVSSPLLPQQEQERHQQQCPSQPFQVPPYTLGRRLGGGAFGNVFEAEMEHTGARCAVKRMYLKEDSNQDEEQQVNSGVAGACAGGSGTLAAGANSATSPRAAAVEEEVGGATTAVGSQLRDIAQEVEIMSSLQHPNIVRYYYCERDDNCISIFMELCTGGSLRSLIHS--GKLV-NPPEIKHLLREIISAVSYLHNMRIVHRDLKPDNVLFR--QGHIKITDFGTAVHKHGGDLRLIRGTFAYMAPEILVGDP--YGRACDVWSIGCIAAEVLSVELPQHALGLPEMCDYYRAMGE-NSELPIECDVPGVRDFLLACLQRNPNQRSTAAELFYHPILQARDTSIHDWMVEVVARRRRMQQQQQALHRNGLGSRTGGGAGGLGGNHQVSSNGPNNNGGMNCANAGDRFDLHSVGSAQSLDSSKLV
4BHN Chain:A (79-297)--------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------LHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRL------EFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIP-ESMSAEAKAFILKCFEPDPDKRACANDLLV------------DEFLKV-------------------------------------------------------------------------
Receptor file (based on 4BHN) :4BHN_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4BHN
Information :PDB TRANSFERASE 04-APR-13 XXXX

Ligand:

Ligand pdb file :4BHN_BH9_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :BH9_A_3
Ligand Type:non-polymer
Ligand Weight:359.430
Ligand Info:4-TERT-BUTYL-N-[6-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRIDIN-2-YL]BENZAMIDE
Cofactor(s):
4BHN/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4BHN_BH9_A_3_Into_4BHN_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.09 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.24 [pKd]
Docking affinity (XScore Software):7.97 [pKd]
Docking affinity (DSX-Score Software):5.80 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir