Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGACVCVHVFRLLLCSRFFLFAVPSSSPAPPSRVSCPSSQKAFLRARVCVPRRASRCGSGSSRHRAPVARIRTFTRIAHSPKALSKYCPFTPLSTSSCFSRFAFFRPPFPLPTLQVMSEKSVRSRRPLSVSRASARASAASRPQLHRTVSSDGASPSQATAPMYRPLRYVGRGSFGVVLLAEEVHTGVKVAIKRVHYDARLHNREVAILNSVLVDNPRHQQPSHTVVDSNDASRLPGGAARASSTSFLSASSSSHTVEDVHLWPGTHHPNIVELLDFYVTYDTASSEQALGPDMVGVGGASAGFESLPSHHPAAHRYPLSGGSGAASTNAPPVSAPLAAFAYLEMVMSYLPMDLCYVKKYYFRFHDMPTMVTSSSPSPLASPEQAAAELLSGELPEGTADRPPASPKHAGTGCNGSNSSRHSSTGGSGGDAFNHLPLRWVKVVLFQLARALAFMHVRHVCHRDLKPANVLVDPDTGRVQVCDFGSAKQIARPAEEKNVSYICSRYYRAPELLFGALHYGCAVDMWSFGCIAAELLRESGKPLFRGCTSIDQMAELFKVLGAPSKREMYAMNPQCAEALLRTRAMHRHQSLDTDPHSGSGGGVRQDRSCGLELEVDYQAEEEDDVELRGGAQQGGYDVDGHGDFLRDALDDGISSQASASPGMATASPPSSCTKDPRDYKTAFSAPPSTAATATLDDVAPTPFEEYYDVLKVHAIPWRRLFPADTPTEAVALVASLLCYAPDKRLTAAELVEHPFFDDLFSAADAQLGAVGRDTATAMASGTTNSPSEDDGVASAALRLPNGRLMPLSMFQVTEVERGLYTDAFLTRMARQAELVAAAMKQDEYP
5K5N Chain:A (28-266)-----------------------------------------------------------------------------------------------------------------------------------------------------ATPG---DRPQEVSYTDTKVIGNGSFGVVYQAKLCDSGELVAIKKVLQ-----NR------------------------------------------------------ELQIMRKLDHCNIVRLRYFFYSS---------------------------------------------------------DEVYLNLVLDYVPETVYRVARHYSRA-------------------------------------------------------------------KQTLPVIYVKLYMYQLFRSLAYIHSFGICHRDIKPQNLLLDPDTAVLKLCDFGSAKQLVRG--EPNVSYICSRYYRAPELIFGATDYTSSIDVWSAGCVLAELLL--GQPIFPGDSGVDQLVEIIKVLGTPT-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 5K5N) :5K5N_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5K5N
Information :PDB TRANSFERASE 23-MAY-16 XXXX

Ligand:

Ligand pdb file :5K5N_6QH_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :6QH_A_3
Ligand Type:non-polymer
Ligand Weight:361.783
Ligand Info:5-(3-chloranyl-4-methoxy-phenyl)-~{N}-[3-(1,2,4-triazol-1-yl)propyl]-1,3-oxazole-4-carboxamide
Cofactor(s):
5K5N/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5K5N_6QH_A_3_Into_5K5N_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.30 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.57 [pKd]
Docking affinity (XScore Software):8.13 [pKd]
Docking affinity (DSX-Score Software):6.72 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir