Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMYRLNIVSTNPSGSVQQQQQAQGQQVISSVVRPQQQQPPPQLALVQTGGSGGTTTTIIGLTSLNALNATTITGLVAGAAGSSTSAIAAAGASNSGSGPSTATTKHILKAATTNNNISIVKIVDDIMLKAVKVEPLPMDTGGGGGGVSMIPSSATTSGGVTVTAIPASVAPMPPVAAGTNVSSNGSVTVYASGKRRLESNEEWISSPSPGSVPGSAPPLSPSPGSQSTTYTTTMSNGYSSPMSTGSYDPYSPNGKMGREDLSPSSSLNGYTDGSDAKKQKKGPTPRQQEELCLVCGDRESGYHYNALTCEGCKGFFRRSVTKNAVYCCKFGHACEMDMYMRRKCQECRLKKCLAVGMRPECVVPENQCAIKRKEKKAQKEKDKVQTNATVSTTNSTYRSEILPILMKCDPPPHQAIPLLPEKLLQENRLRNIPLLTANQMAVIYKLIWYQDGYEQPSEEDLKRI----MIGSPNEEEDQHDVHFRHITEITILTVQLIVEFAKGLPAFTKIPQEDQITLLKACSSEVMMLRMARRYDAATDSILFANNRSYTRDSYRMAGM-ADTIEDLLHFCRQMFSLTVDNVEYALLTAIVIFS-DRPGLEQAELVEHIQSYYIDTLRIYILNRHAGDPKCSVIFAKLLSILTELRTLGNQNSEMCFSLKLKNRKLPRFLEEIWDVQDIPPSMQAQMHSHGTQSSSSSSSSSSSSSNGSSNGNSSSNSNSSQHGPHPHPHGQQLTPNQQQHQQQHSQLQQVHANGSGSGGGSNNNSSSGGVVPGLGMLDQV
5AVI Chain:A (40-282)-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------PQLSPEQLGMIEKLVAAQQ-----------RVTPWP----PHSREARQQ-RFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHD---RLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVH--------------------------------------------------------------------------------------------------------
Receptor file (based on 5AVI) :5AVI_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5AVI
Information :PDB TRANSCRIPTION 16-JUN-15 XXXX

Ligand:

Ligand pdb file :5AVI_4KM_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :4KM_A_5
Ligand Type:non-polymer
Ligand Weight:423.425
Ligand Info:tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
Cofactor(s):
5AVI/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5AVI_4KM_A_5_Into_5AVI_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-3.52 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-7.71 [pKa]
Docking affinity (XScore Software):-6.81 [pKa]
Docking affinity (DSX-Score Software):-6.22 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-6.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir