Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA
2UVX Chain:A (41-330)--------------------------------------------------------------------------------------------------------------------------------------------------LDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHS-LDLIYRDLKPENLMIDQQGYIKVTDFGFAKR--VKGRTWT-LCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF-------------------
Receptor file (based on 2UVX) :2UVX_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2UVX
Information :PDB TRANSFERASE/INHIBITOR COMPLEX 15-MAR-07 XXXX

Ligand:

Ligand pdb file :2UVX_GVH_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :GVH_A_3
Ligand Type:non-polymer
Ligand Weight:118.138
Ligand Info:1H-PYRROLO[2,3-B]PYRIDINE
Cofactor(s):
2UVX/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2UVX_GVH_A_3_Into_2UVX_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.21 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.52 [pKa]
Docking affinity (XScore Software):-5.71 [pKa]
Docking affinity (DSX-Score Software):-4.95 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.8 [pKa]

Useful files:

Alignment file with ligand : complex.pir