Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNLEKWIEEKFNTTKYTLEKTDKGISNHNYILTIND----TKYMIRVPKKNHESLGLQHEHEKKILTL--VSDLDVPTVLFDEKEGIKVTHYIEDVKTFNECK-DKDKFARCANLMKSLHTKKAPLF----IF----NPFGKIEFYKSQIKECI-----------VSFPNEENFLEA----------------LKKE-YKPNTLCHNDFVQGNILYSDTKDYLIDYEYAAKNDYRFDIASFFSENNIHY-----------------IDQRDQFYQTYFDG-EID-----PMI----DVQVQAFERMEDILWGYWANMLYEQRGEQIYFDIAKDKEKHYRG
3MES Chain:B (73-403)---------------IEVKQIFSGLTNQLFVVSIVNELKHPRILFRIYGKHV--F-YDSKVELDVFRYLSNINIAPNIIADFPE--GRIEEFIDGEPLTTKQLQLTHICVEVAKNMGSLHIINSKRADFPSRFDKEPILFKRIYLWREEAKIQVSKNNQIDKELYSKILEEIDQLEELIMGGEKFSMERALELKLYSPAFSLVFAHNDLQENNLLQTQNNIRMIDYEYSAINFAGADIANYFCEYIYDYCSEKQPYFKFKYEDYPCEELRKLFISVYLSQTLQEQVMPSQQIVHIMTKAVEVFTLISHITWGLWSIA----SVEFDFTEYANTRFTHYL-
Receptor file (based on 3MES) :3MES_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3MES
Information :PDB TRANSFERASE 31-MAR-10 XXXX

Ligand:

Ligand pdb file :3MES_ADP_B_9.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ADP_B_9
Ligand Type:non-polymer
Ligand Weight:427.203
Ligand Info:ADENOSINE-5'-DIPHOSPHATE
Cofactor(s):
3MES/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3MES_ADP_B_9_Into_3MES_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):4.52 [pKd]
Docking affinity (XScore Software):8.84 [pKd]
Docking affinity (DSX-Score Software):5.83 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir