Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMRVAVLSGAGISAESGVPTFRDDKNGLWARFDPYELSSTQGWLRNPERVWGWYLWRHYLVANVEPNDGHRAIAAW-----QDHAEVSVITQNVDDLHERAGSGAVHHLHGSLFEFRCARCG-------VPYTDAL-------PEMPEPAIEVEP-PVCD---CGGLIRPDIVWFGEPLPEEPWRSAVEATGSADVMVVVGTSAIVYPAAGLPDLALARGTAVIEVNPEPTPLSGSATISIRESASQALPGLLERLPALLK
4UUB Chain:A (26-275)--IAIITGAGVSAESGVPTFRG-PGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQ--KYHFEGPCGSTLPPALE-------
Receptor file (based on 4UUB) :4UUB_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4UUB
Information :PDB HYDROLASE 25-JUL-14 XXXX

Ligand:

Ligand pdb file :4UUB_SU8_D_11.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :SU8_D_11
Ligand Type:non-polymer
Ligand Weight:174.196
Ligand Info:(2R)-2-BUTYLBUTANEDIOIC ACID
Cofactor(s):
4UUB/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4UUB_SU8_D_11_Into_4UUB_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):-1.36 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):-1.77 [pKa]
Docking affinity (XScore Software):-4.32 [pKa]
Docking affinity (DSX-Score Software):-5.07 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir