Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMAEVLVLVEHAEGALKKVSAELITAARALGEPAAVVVGVPGTAAPLV--DGLKAAGAAKIYVAESDLVDKYLITPAVDVLAGLAESSAPAGVLIAATADGKEIAGRLAARIGSGLLVDVVDVREGGVGVHSIFGGAFTVEAQANGDTPVITVRAGAVEAEPAAGAGEQVSVEVPAAAENAARITAR--EPAVAGDRPELTEATIVVAGGRGVGSAENFSVVEALADSLGAAVGASRAAVDSGYYPGQFQVGQTGKTVSPQLYIALGISGAIQHRAGMQTSKTIVAVNKDEEAPIFEIADYGVVGDLFKVAPQLTEAIKARKG
2A1U Chain:A (23-333)----LVIAEHANDSLAPITLNTITAATRLGGEVSCLVA--GTKCDKVAQDLCKVAGIAKVLVAQHDVYKGLLPEELTPLILATQKQFNYTHICAGASAFGKNLLPRVAAKLEVAPISDIIAIKSPDTFVRTIYAGNALCTVKCDEKVKVFSVRGTSFDA--AATSGGSASSE-KASSTSPVEISEWLDQKLTKSDRPELTGAKVVVSGGRGLKSGENFKLLYDLADQLHAAVGASRAAVDAGFVPNDMQVGQTGKIVAPELYIAVGISGAIQHLAGMKDSKTIVAINKDPEAPIFQVADYGIVADLFKVVPEMTEILKKK--
Receptor file (based on 2A1U) :2A1U_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2A1U
Information :PDB ELECTRON TRANSPORT 21-JUN-05 XXXX

Ligand:

Ligand pdb file :2A1U_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):
2A1U/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2A1U_FAD_A_3_Into_2A1U_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-8.43 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-15.00 [pKa]
Docking affinity (XScore Software):-14.87 [pKa]
Docking affinity (DSX-Score Software):-10.10 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-12.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir