Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMLDIRLFRNE----PDTVKSKIELRGDDPKVVDEILELDEQRRKLISATEEMKARRNKVSEEIALKKRNKENADDVIAEMRTLGDDIKEKDSQLNEIDNKMTGILCRIPNLISDDVPQGESDEDNVEVKKWGTPREFSFEPK------------AHWDIVEELKMADFDRAAKVSGARFVYLTNEGAQLERALMNYMITKHTTQHGYTEMMVPQLVNADTMYGTGQLPKFEEDLFKV--EKEGLYTIPTAEVPLTNFYRNEIIQPGV--LPEKFTGQSACFRSEAGSAGRDTRGLIRLHQFDKVEMVRFEQPEDSWNALEEMTTNAEAILEELGLPYRRVILCTGDIGFSASKTYDIEVWLPSYNDYKEISSCSNCTDFQARRANIR--FKRDKAAKPELAHTLNGSGLAVGRTFAAIVENYQNEDGTVTIPEALVPFMGGKTQISKPVK
3QO7 Chain:A (1-446)MLDINAFLVEKGGDPEIIKASQKKRGDSVELVDEIIAEYKEWVKLRFDLDEHNKKLNSVQKEIGKRFKAKEDAKDLIAEKEKLSNEKKEIIEKEAEADKNLRSKINQVGNIVHESVVDSQDEENNELVRTW-TPENYK-KPEQIAAATGAPAKLSHHEVLLRLDGYDPERGVRIVGHRGYFLRNYGVFLNQALINYGLS-FLSSKGYVPLQAPVMMNKEVMAKTAQLSQFDEELYKVIDGEDEKYLIATSEQPISAYHAGEWFESPAEQLPVRYAGYSSCFRREAG-----AWGIFRVHAFEKIEQFVLTEPEKSWEEFDRMIGCSEEFYQSLGLPYRVVGIVSGELNNAAAKKYDLEAWFPFQQEYKELVSCSNCTDYQSRNLEIRCGI------EKKYVHCLNSTLSATERTICCILENYQKEDGLV-IPEVLRKYIPGEPEFIPYIK
Receptor file (based on 3QO7) :3QO7_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3QO7
Information :PDB LIGASE 09-FEB-11 XXXX

Ligand:

Ligand pdb file :3QO7_ATP_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ATP_A_2
Ligand Type:non-polymer
Ligand Weight:507.183
Ligand Info:ADENOSINE-5'-TRIPHOSPHATE
Cofactor(s):
3QO7/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3QO7_ATP_A_2_Into_3QO7_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.11 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-2.85 [pKa]
Docking affinity (XScore Software):-8.8 [pKa]
Docking affinity (DSX-Score Software):-6.09 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-4.7 [pKa]

Useful files:

Alignment file with ligand : complex.pir