Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDYDFKAKLAAERERVEDLFEYEGCKVGRGTYGHVYKARRKDGKDEKEYALKQI-EGTGISMSACREIALLRELKHPNVIALQKVFLSHSDRKVWLLFDYAEHDLWHIIKFHRASKANKKPMQLPRSMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKPLADLDPVVVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQEDIKTSNPFHHDQLDRIFSVMGFPADKDWEDIRKMPEY-PTLQKDFRRTTYANSSLIKYMEKHKVKP--DSKVFLLLQKLLTMDPTKRITSEQALQDPYFQE--DPLPTLDVFAGCQIPYPKREFLNEDDPEEKGDKNQQQQQNQHQQPTAPPQQAAAPPQAPPPQQNSTQTNGTAGGAGAGVGGTGAGLQHSQDSSLNQVPPNKKPRLGPSGANSGGPVMPSDYQHSSSRLNYQSSVQGSSQSQSTLGYSSSSQQSSQYHPSHQAHRY
3R8M Chain:A (17-304)-------------------------KIGEGTYGVVYKARNKLTGEV--VALKKIR-TEGVPSTAIREISLLKELNHPNIVKLLDVI--HTENKLYLVFEFLHQDL---KKFMDASALTGIPLPL----IKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGA----IKLADFGLARAFG-----------EVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEI---------DQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQ------------DFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL---------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 3R8M) :3R8M_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3R8M
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 24-MAR-11 XXXX

Ligand:

Ligand pdb file :3R8M_Z19_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :Z19_A_3
Ligand Type:non-polymer
Ligand Weight:176.177
Ligand Info:1H-INDAZOLE-3-CARBOHYDRAZIDE
Cofactor(s):
3R8M/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3R8M_Z19_A_3_Into_3R8M_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.66 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-1.70 [pKd]
Docking affinity (XScore Software):-5.48 [pKd]
Docking affinity (DSX-Score Software):-5.10 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-3.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir