Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSVELAPALEEVLRPVLGD-VTVENLQRLTGGASRTTWAFSAHARSRSGTAHARSESDTAHARSESDTAQTGGAGRPLILRTGARDD-IHASMELEAKVQQRAAAAGAPVPHIVNADNSPAAVGAPYLICDAIAGE-TIVRRIFRGLDDGGRARLLEQCATALAAIHRADPAGIGLT-SPDDLAGWRSRLDEIGD--TTATFEWTFRRLADARP-EPSPMRLVHGDFRMGNLIVDESGLAAVLDWELTHIGEIYEDLAWFCIRAWRFGAPETLGAGGLGSVETFLQAYESAADTSLDRNTFRWWLTVATLRWGVICRHQAERHLSGESPSVELAAIGRRVSETEWDLLELLSGGGPR
4R78 Chain:A (19-278)--SHMEKIIKEKISSLLSQEEEVLSVEQL-GGMTNQNYLAKTTN---K----------------------------QYIVKFFGKGTEKLINRQDEKYNLELLKDLGLDVKNYLFDIE------AGIKVNEYIESAITLDSTS--------IKTKFDKIAPILQTIHTSAKELRGEFAPFEEIKKYESLIEEQIPYANYESVRNAVFSLEKRLADLGVDRKSCHIDLVPENFIESPQGRLYLIDWEYSSMNDPMWDLAALFLES-EFT---------SQEEETFLSHYESDQTP-VSHEKIAIYKILQDTIWSLWTVYK--------------------------------------
Receptor file (based on 4R78) :4R78_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4R78
Information :PDB TRANSFERASE 27-AUG-14 XXXX

Ligand:

Ligand pdb file :4R78_AMP_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :AMP_A_3
Ligand Type:non-polymer
Ligand Weight:347.224
Ligand Info:ADENOSINE MONOPHOSPHATE
Cofactor(s):
4R78/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4R78_AMP_A_3_Into_4R78_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):1.07 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0.86 [pKd]
Docking affinity (XScore Software):7.47 [pKd]
Docking affinity (DSX-Score Software):4.57 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):3.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir