Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA
3POO Chain:A (41-330)--------------------------------------------------------------------------------------------------------------------------------------------------LDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHS-LDLIYRDLKPENLLIDQQGYIQVTDFGFAKR--VKGRTWT-LCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKF----DTSNFDDYEEEEIRVSINEKCGKEFSEF-------------------
Receptor file (based on 3POO) :3POO_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3POO
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 23-NOV-10 XXXX

Ligand:

Ligand pdb file :3POO_BUD_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :BUD_A_4
Ligand Type:non-polymer
Ligand Weight:90.122
Ligand Info:(2S,3S)-BUTANE-2,3-DIOL
Cofactor(s):
3POO/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3POO_BUD_A_4_Into_3POO_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0.39 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-3 [pKa]
Docking affinity (DSX-Score Software):-3.64 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.3 [pKa]

Useful files:

Alignment file with ligand : complex.pir