Protein/Ligand Complex result page :


Receptor Model:

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

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :5BNS
Information :PDB TRANSFERASE/TRANSFERASE INHIBITOR 26-MAY-15 XXXX

Ligand:

Ligand pdb file :5BNS_4VM_A_3.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :4VM_A_3
Ligand Type:non-polymer
Ligand Weight:470.538
Ligand Info:1-{5-[2-fluoro-5-(hydroxymethyl)phenyl]pyridin-2-yl}-N-(quinolin-6-ylmethyl)piperidine-4-carboxamide
Cofactor(s):
5BNS/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5BNS_4VM_A_3_Into_5BNS_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):8.96 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):12.02 [pKd]
Docking affinity (XScore Software):9.46 [pKd]
Docking affinity (DSX-Score Software):8.47 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.7 [pKd]

Useful files:

Alignment file with ligand : complex.pir