Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMEQFGMITATASVLPEKIITNNDLSKMMDTSDEWISSRTGIRERRCVTNQETSDLCILVAEKLIKQKNLNPKDLDFILVATMSPDYTTPSVAAQVQGKLGATHAIAFDISAACSGFVYALSMAEKMIRCGSTK-GLVIGGETLSKLIDWSDRTTAVLFGDGAGGILLEANPQKKLLKEKLAADGTRSSSLTAGYQQNKNPFYSEDSEGSYYLQMTGRDIFDFAVRDVANNIQEVMKDKPVDYLLLHQANLRIIEKIARKVKMPQEKFLTNMDKYGNTSAASIPILLDEAVSSGKITLGKQQKVIFTGYGGGLTWGSILMEL
3IL4 Chain:A (1-320)-KNYARISCTSRYVPENCVTNHQLSEMMDTSDEWIHSRTGISERRIVTQENTSDLCHQVAKQLLEKSGKQASEIDFILVATVTPDFNMPSVACQVQGAIGATEAFAFDISAACSGFVYALSMAEKLVLSGRYQTGLVIGGETFSKMLDWTDRSTAVLFGDGAAGVLIEAAETPHFLNEKLQADGQRWTALTSGYTINESPFYQGHK--SKTLQMEGRSIFDFAIKDVSQNILSLVTDETVDYLLLHQASVRIIDKIARKTKISREKFLTNMDKYGNTSAASIPILLDEAVENGTLILGSQQRVVLTGFGGGLTWGSLLLTL
Receptor file (based on 3IL4) :3IL4_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3IL4
Information :PDB TRANSFERASE 06-AUG-09 XXXX

Ligand:

Ligand pdb file :3IL4_ACO_A_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :ACO_A_5
Ligand Type:non-polymer
Ligand Weight:809.571
Ligand Info:ACETYL COENZYME *A
Cofactor(s):
3IL4/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3IL4_ACO_A_5_Into_3IL4_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.46 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):8.45 [pKd]
Docking affinity (XScore Software):7.98 [pKd]
Docking affinity (DSX-Score Software):7.69 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir