Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMEQFGMITATASVLPEKIITNNDLSKMMDTSDEWISSRTGIRERRCVTNQET-SDLCILVAEKLIKQKNLNPKDLDFILVATMSPDYTTPSVAAQVQGKLGATHAIAFDISAACSGFVYALSMAEKMIRCGSTK-GLVIGGETLSKLIDWSDRTTAVLFGDGAGGILLEANPQKKLLKEKLAADGTRSSSLTAGYQQNKNPFYSEDSEGSYYLQMTGRDIFDFAVRDVANNIQEVMK----DKP-VDYLLLHQANLRIIEKIARKVKMPQEKFLTNMDKYGNTSAASIPILLDEAVSSGKITLGKQQKVIFTGYGGGLTWGSILMEL
1HND Chain:A (5-317)------IIGTGSYLPEQVRTNADLEKMVDTSDEWIVTRTGIRERHIAAPNETVSTMGFEAATRAIEMAGIEKDQIGLIVVATTSATHAFPSAACQIQSMLGIKGCPAFDVAAACAGFTYALSVADQYVKSGAVKYALVVGSDVLARTCDPTDRGTIIIFGDGAGAAVLAASEEPGIISTHLHADGSYGELLTLPNADRVNP------ENSIHLTMAGNEVFKVAVTELAHIVDETLAANNLDRSQLDWLVPHQANLRIISATAKKLGMSMDNVVVTLDRHGNTSAASVPCALDEAVRDGRIKPG--QLVLLEAFGGGFTWGSALVRF
Receptor file (based on 1HND) :1HND_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :1HND
Information :PDB TRANSFERASE 07-DEC-00 XXXX

Ligand:

Ligand pdb file :1HND_COA_C_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :COA_C_3
Ligand Type:non-polymer
Ligand Weight:767.534
Ligand Info:COENZYME A
Cofactor(s):
1HND/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 1HND_COA_C_3_Into_1HND_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):6.01 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):10.44 [pKd]
Docking affinity (XScore Software):9.46 [pKd]
Docking affinity (DSX-Score Software):8.27 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):8.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir