Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMGMKHSSRCLLLRRKMAENAVESTEVSSAPPQPPQPVIPAKPVQCVHHVSTQPSCPGRGKMSKLLNPEEMTSRDYYFDSYAHFGIHEEMLKDEVRTLTYRNSMYHNKHVFKDKVVLDVGSGTGILSMFAAKAGAKKVFGIECSSISDYSEKIIKANHLDNVITIFKGKVEEVELPVEKVDIIISEWMGYCLFYESMLNTVIFARDKWLKPGGLMFPDRAALYVVAIEDRQYKDFKIHWWENVYGFDMTCIRDVAMKEPLVDIVDPKQVVTNACLIKEVDIYTVKTEELSFTSAFCLQIQRNDYVHALVTYFNIEFTKCHKKMGFSTAPDAPYTHWKQTVFYLEDYLTVRRGEEIYGTISMKPNAKNVRDLDFTVDLDFKGQLCETSVSNDYKMR
3Q7E Chain:A (37-349)---------------------------------------------------------------------------------HFGIHEELLKDEVRTLTYRNSMFHNRHLFKDKVVLDVGSGTGILCMFAAKAGARKVIGIECSSISDYAVKIVKANKLDHVVTIIKGKVEEVELPVEKVDIIISEWMGYCLFYESMLNTVLHARDKWLAPDGLIFPDRATLYVTAIEDRQYKDYKIHWWENVYGFDMSCIKDVAIKEPLVDVVDPKQLVTNACLIKEVDIYTVKVEDLTFTSPFCLQVKRNDYVHALVAYFNIEFTRCHKRTGFSTSPESPYTHWKQTVFYMEDYLTVKTGEEIFGTIGMRPNAKNNRDLDFTIDLDFKGQLCELSCSTDYRMR
Receptor file (based on 3Q7E) :3Q7E_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1OR8
Information :PDB TRANSFERASE 12-MAR-03 XXXX

Ligand:

Ligand pdb file :1OR8_CHAIN_D_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :CHAIN_D_4
Ligand Type:polymer
Ligand Weight:1672.802
Ligand Info:Substrate peptide
Cofactor(s):
1OR8/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1OR8_CHAIN_D_4_Into_3Q7E_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.174
Docking affinity (MedusaScore Software):-1.10 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):Error [pKd]
Docking affinity (XScore Software):-3.43 [pKd]
Docking affinity (DSX-Score Software):-4.76 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-3.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir