Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSAIQAAWPSGTECIAKYNFHGTAEQDLPFCKGDVLTIVAVTKDPNWYKAKNKVGREGIIPANYVQKREGVKAGTKLSLMPWFHGKITREQAERLLYPPETGLFLVRESTNYPGDYTLCVSCDGKVEHYRIMYHASKLSIDEEVYFENLMQLVEHYTSDADGLCTRLIKPKVMEGTVAAQDEFYRSGWALNMKELKLLQTIGKGEFGDVMLGDYRGNKVAVKCIKNDATAQAFLAEASVMTQLRHSNLVQLLGVIVEEKGGLYIVTEYMAKGSLVDYLRSRGRSVLGGDCLLKFSLDVCEAMEYLEGNNFVHRDLAARNVLVSEDNVAKVSDFGLTKEASSTQDTGKLPVKWTAPEALREKKFSTKSDVWSFGILLWEIYSFGRVPYPRIPLKDVVPRVEKGYKMDAPDGCPPAVYEVMKNCWHLDAAMRPSFLQLREQLEHIKTHELHL
3D7T Chain:A (7-269)-------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------WALNMKELKLLQTIGKGEFGDVMLGDYRGNKVAVKCIKNDATAQAFLAEASVMTQLRHSNLVQLLGVIVEEKGGLYIVTEYMAKGSLVDYLRSRGRSVLGGDCLLKFSLDVCEAMEYLEGNNFVHRDLAARNVLVSEDNVAKVSDFG--------------PVKWTAPEALREAAFSTKSDVWSFGILLWEIYSFGRVPYPRIPLKDVVPRVEKGYKMDAPDGCPPAVYEVMKNCWHLDAAMRPSFLQLREQLEHIKTHELHL
Receptor file (based on 3D7T) :3D7T_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3D7T
Information :PDB TRANSFERASE 21-MAY-08 XXXX

Ligand:

Ligand pdb file :3D7T_STU_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :STU_A_4
Ligand Type:non-polymer
Ligand Weight:466.538
Ligand Info:STAUROSPORINE
Cofactor(s):
3D7T/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3D7T_STU_A_4_Into_3D7T_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.82 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):9.79 [pKd]
Docking affinity (XScore Software):8.49 [pKd]
Docking affinity (DSX-Score Software):7.27 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir