Protein/Ligand Complex result page :


Receptor Model:

Query sequenceNNSLVPKYHPNFWMDGKWRCCSQLEKLATGCAQYDPTKNASKKPLPPTPEDNRRPLWEPEETVVIALYDYQTNDPQELALRRNEEYCLLDSSEIHWWRVQDRNGHEGYVPSSYLVEKSPNNLETYEWYNKSISRDKAEKLLLDTGKEGAFMVRDSRTAGTYTVSVFTKAVVSENNPCIKHYHIKETNDNPKRYYVAEKYVFDSIPLLINYHQHNGGGLVTRLRYPVCFGRQKAPVTAGLRYGKWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESGL
3T9T Chain:A (3-265)---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------WVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVTEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWRERPEDRPAFSRLLRQLAEIAES--
Receptor file (based on 3T9T) :3T9T_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3T9T
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 03-AUG-11 XXXX

Ligand:

Ligand pdb file :3T9T_IAQ_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :IAQ_A_2
Ligand Type:non-polymer
Ligand Weight:432.500
Ligand Info:(2Z)-4-(DIMETHYLAMINO)-N-{7-FLUORO-4-[(2-METHYLPHENYL)AMINO]IMIDAZO[1,5-A]QUINOXALIN-8-YL}-N-METHYLBUT-2-ENAMIDE
Cofactor(s):
3T9T/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3T9T_IAQ_A_2_Into_3T9T_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.01 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-3.29 [pKd]
Docking affinity (XScore Software):-7.4 [pKd]
Docking affinity (DSX-Score Software):-4.70 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-4.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir