Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMTHYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEP-KYWGGVCLNVGCIPSKALLRNAELVHIFTKDAKAFGIS--GEVTFDYGIAYDRSRKVAEGRVAGVHFLMKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLVPGT-SLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTIVEFLPRALPNEDADVSKEIEKQFKK-LGVTILTATKVESIADGGSQVTVTVTKDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRTNVGHIYAIGDVNGL-LQLAHVAEAQGVVAAETIAGAETLTLGDHRMLPRATFCQPNVASFGLTEQQARNEGYDVVVAKFPFTANAKAHGVGDPSGFVKLVADAKHGELLGGHLVGHDVAELLPELTLAQRWDLTASELARNVHTHPTMSEALQECFHGLVGHMINF
2QAE Chain:A (1-464)-NPYDVVVIGGGPGGYVASIKAAQLGMKTACVEKRGALGGTCLNVGCIPSKALLHATHLYHDAHANFARYGLMGGEGVTMDSAKMQQQKERAVKGLTGGVEYLFKKNKVTYYKGEGSFETAHSIRVNGLDGKQEMLETKKTIIATGSEPTELPFLPFDEKVVLSSTGALALPRVPKTMVVIGGGVIGLELGSVWARLGAEVTVVEFAPRCAPTLDEDVTNALVGALAKNEKMKFMTSTKVVGGTNNGDSVSLEVE--GKRETVTCEALLVSVGRRPFTGGLGLDKINVAKNERGFVKIGDHFETSIPDVYAIGDVVDKGPMLAHKAEDEGVACAEILAGKPG--HVNYGVIPAVIYTMPEVASVGKSEDELKKEGVAYKVGKFPFNANSRAKAVSTEDGFVKVLVDKATDRILGVHIVCTTAGELIGEACLAMEYGASSEDVGRTCHAHPTMSEALKEACMALFAK----
Receptor file (based on 2QAE) :2QAE_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2QAE
Information :PDB OXIDOREDUCTASE 15-JUN-07 XXXX

Ligand:

Ligand pdb file :2QAE_FAD_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :FAD_A_3
Ligand Type:non-polymer
Ligand Weight:785.557
Ligand Info:FLAVIN-ADENINE DINUCLEOTIDE
Cofactor(s):
2QAE/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2QAE_FAD_A_3_Into_2QAE_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-0.71 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-11.19 [pKa]
Docking affinity (XScore Software):-11.2 [pKa]
Docking affinity (DSX-Score Software):-9.24 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-8.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir