Protein/Ligand Complex result page :


Receptor Model:

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

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :5BNM_4VK_A_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :4VK_A_4
Ligand Type:non-polymer
Ligand Weight:353.435
Ligand Info:N-{[3'-(hydroxymethyl)biphenyl-4-yl]methyl}benzenesulfonamide
Cofactor(s):
5BNM/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 5BNM_4VK_A_4_Into_5BNM_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.83 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.93 [pKd]
Docking affinity (XScore Software):8.38 [pKd]
Docking affinity (DSX-Score Software):6.35 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):6.6 [pKd]

Useful files:

Alignment file with ligand : complex.pir