Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTVAMSIMISTEEIQAKVKELGEQINSHY----ANSDKELVLIGLLRGSVIFMADLCRTITKPHELDFMTVSSYGGGTTSSRDVKILKDLDGEIRGKDVLVVEDIIDSGNTLSKVVEMLQTREPNSIQLCTLVCKPSRREIDLEVKFLGFEVEDKFIVGYGLDYDQKYRHLPFIGEIGL
4RHU Chain:B (24-195)-----SVLLTAEQIQARIAELGEQIGNDYRELSATTGQDLLLITVLKGAVLFVTDLARAIPVPTQFEFMAVSSYG-------VVRILKDLDRDIHGRDVLIVEDVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAV--NVEIAYVGFDIPNDFVVGYGLDYDERYRDLSYIGTL--
Receptor file (based on 4RHU) :4RHU_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4RHU
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 03-OCT-14 XXXX

Ligand:

Ligand pdb file :4RHU_3QE_B_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :3QE_B_9
Ligand Type:non-polymer
Ligand Weight:441.273
Ligand Info:{[(2R)-3-(2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)PROPANE-1,2-DIYL]BIS(OXYETHANE-2,1-DIYL)}BIS(PHOSPHONIC ACID)
Cofactor(s):
4RHU/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4RHU_3QE_B_9_Into_4RHU_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.42 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.11 [pKd]
Docking affinity (XScore Software):9.3 [pKd]
Docking affinity (DSX-Score Software):6.67 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir