Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMWQAISHLLNEQLGEGDIELRNELPGGEIHAAWHLRFA-GRDLFVKCDEREL---LPIFTAEADQLELLSRSKTVSVPKVWALGSDRDYSFLVMDYLPARPLDAHNAFLLGQQIARLHQWSDQPQFGLDFDNDLSTTPQPNAWQRRWSTFFAEQRIGWQLELAAEKGLAFGNIDAIVDHVHQRLA---SHQPQPSLLHGDLWSENCALGPNGPYIFD-PACFWGDRECDLAMLPLH-PEQPPQIYDGYQAVSPLPPDFLDRQPIYQLYTLFNRAILFGGEHLVNAQRALDRVLAA
3F7W Chain:A (1-288)GVNSVAARVTELTGR-EVAAVAERGHSHRWHLYRVELADGTPLFVKALPDDAPALDGLFRAEALGLDWLGRSFGSPVPQVAGWD----DRTLAMEWVDERPPTPEAAERFGHQLAAMHLAGAE-SFGATWDGYIGPLPMDNTPRSTWPEFYAEQRILPYLRRAADRGALTPGDVRLVEKVLDALDHLAGDPEPPARIHGDLWNGNVLWQDDGAVVIDPA-AHGGHREADLAMLALFGLPYLDRVRDAYNEVAPLAEGWRARIPLHQLHPLLVHVCLFGAAYRTTLVDTARAALRA
Receptor file (based on 3F7W) :3F7W_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3F7W
Information :PDB TRANSFERASE 10-NOV-08 XXXX

Ligand:

Ligand pdb file :3F7W_EDO_A_7.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :EDO_A_7
Ligand Type:non-polymer
Ligand Weight:62.068
Ligand Info:1,2-ETHANEDIOL
Cofactor(s):
3F7W/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3F7W_EDO_A_7_Into_3F7W_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):0 [pKd]
Docking affinity (XScore Software):3.01 [pKd]
Docking affinity (DSX-Score Software):3.82 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):3.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir