Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDYDFKAKLAAERERVEDLFEYEGCKVGRGTYGHVYKARRKDGKDEKEYALKQI-EGTGISMSACREIALLRELKHPNVIALQKVFLSHSDRKVWLLFDYAEHDLWHIIKFHRASKANKKPMQLPRSMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKPLADLDPVVVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQEDIKTSNPFHHDQLDRIFSVMGFPADKDWEDIRKMPEY-PTLQKDFRRTTYANSSLIKYMEKHKVKP--DSKVFLLLQKLLTMDPTKRITSEQALQDPYFQE--DPLPTLDVFAGCQIPYPKREFLNEDDPEEKGDKNQQQQQNQHQQPTAPPQQAAAPPQAPPPQQNSTQTNGTAGGAGAGVGGTGAGLQHSQDSSLNQVPPNKKPRLGPSGANSGGPVMPSDYQHSSSRLNYQSSVQGSSQSQSTLGYSSSSQQSSQYHPSHQAHRY
3RPY Chain:A (17-304)-------------------------KIGEGTYGVVYKARNKLTGEV--VALKKIR-----PSTAIREISLLKELNHPNIVKLLDVI--HTENKLYLVFEFLHQDL---KKFMDASALTGIPLPL----IKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGA----IKLADFGLA----------------VVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEI---------DQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQ------------DFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL---------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 3RPY) :3RPY_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3RPY
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 27-APR-11 XXXX

Ligand:

Ligand pdb file :3RPY_27Z_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :27Z_A_2
Ligand Type:non-polymer
Ligand Weight:313.349
Ligand Info:4-AMINO-2-[(4-SULFAMOYLPHENYL)AMINO]-1,3-THIAZOLE-5-CARBOXAMIDE
Cofactor(s):
3RPY/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3RPY_27Z_A_2_Into_3RPY_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-2.11 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-1.85 [pKd]
Docking affinity (XScore Software):-5.35 [pKd]
Docking affinity (DSX-Score Software):-6.09 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-3.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir