Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA
3OOG Chain:A (41-330)--------------------------------------------------------------------------------------------------------------------------------------------------LDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHS-LDLIYRDLKPENLLIDQQGYIQVTDFGFAKR--VKGRTWT-LCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF-------------------
Receptor file (based on 3OOG) :3OOG_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3OOG
Information :PDB TRANSFERASE 31-AUG-10 XXXX

Ligand:

Ligand pdb file :3OOG_YTP_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :YTP_A_3
Ligand Type:non-polymer
Ligand Weight:150.177
Ligand Info:1-(4-HYDROXY-3-METHYLPHENYL)ETHANONE
Cofactor(s):
3OOG/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3OOG_YTP_A_3_Into_3OOG_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.91 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.31 [pKa]
Docking affinity (XScore Software):-6.42 [pKa]
Docking affinity (DSX-Score Software):-4.73 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.8 [pKa]

Useful files:

Alignment file with ligand : complex.pir