Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMDYDFKAKLAAERERVEDLFEYEGCKVGRGTYGHVYKARRKDGKDEKEYALKQI----EGTGISMSACREIALLRELKHPNVIALQKVFLSHSDRKVWLLFDYAEHDLWHIIKFHRASKANKKPMQLPRSMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKPLADLDPVVVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQEDIKTSNPFHHDQLDRIFSVMGFPADKDWEDIRKMPEY-PTLQKDFRRTTYANSSLIKYMEKHKVKP--DSKVFLLLQKLLTMDPTKRITSEQALQDPYFQE--DPLPTLDVFAGCQIPYPKREFLNEDDPEEKGDKNQQQQQNQHQQPTAPPQQAAAPPQAPPPQQNSTQTNGTAGGAGAGVGGTGAGLQHSQDSSLNQVPPNKKPRLGPSGANSGGPVMPSDYQHSSSRLNYQSSVQGSSQSQSTLGYSSSSQQSSQYHPSHQAHRY
3PXZ Chain:A (17-304)-------------------------KIGEGTYGVVYKARNKLTGEV--VALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVI--HTENKLYLVFEFLHQDL---KKFMDASALTGIPLPL----IKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGA----IKLADFGLARAFGVPVRTYTH---EVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEI---------DQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQ------------DFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL---------------------------------------------------------------------------------------------------------------------------------------------------------------
Receptor file (based on 3PXZ) :3PXZ_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3PXZ
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 10-DEC-10 XXXX

Ligand:

Ligand pdb file :3PXZ_2AN_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :2AN_A_2
Ligand Type:non-polymer
Ligand Weight:299.344
Ligand Info:8-ANILINO-1-NAPHTHALENE SULFONATE
Cofactor(s):
3PXZ/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3PXZ_2AN_A_2_Into_3PXZ_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.53 [pKd]
Docking affinity (Autodock Software):- [pKd]
Docking affinity (Plants Software):-0.88 [pKd]
Docking affinity (XScore Software):-7.57 [pKd]
Docking affinity (DSX-Score Software):-4.53 [pKd]
Docking affinity (RFScore Software):- [pKd]
Docking affinity (Atome):-3.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir