Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMNNQLIYTGKAKDIYSTKDENVIRTVYKDQATMLNGARKETIDGKGALNNQISSLIFEKLNMAGVVTHYIEQISKNEQLNKKVDIIPLEVVLRNVTAGSFSKRFGVEEGRVLETPIVEFYYKNDDLNDPFINDEHMKFLGIVNDEEIAYLKGETRRINELLKDWFAQIGLNLIDFKLEFGF---DKDGKIILADEFSPDNCRLWDAEGN-HMDKDVFRRDLGSLTDVYQVVLEKLIAL
3KRE Chain:A (26-260)---EKIYEGKAKIIFATLNPLEVIQHFKDEITAFNNKKAAIIHEKGILNNYISSFLMKKLIDKGIKTHFISLLNQREQLVKKITIIPIEVVIRNLAAGNFSKRFQIADGTPFKSPIIEFYYKNDELSDPMVSEGHILSFQWLTNQELEKIKILSLKINNILSELFFNVGIKLVDFKLEFGKLHNDEQSDLFLADEISPDTCRLWDISTNKRLDKDRYRLNLGNVIEGYREVAHKLNAI
Receptor file (based on 3KRE) :3KRE_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :3KRE
Information :PDB LIGASE 18-NOV-09 XXXX

Ligand:

Ligand pdb file :3KRE_EDO_A_6.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :EDO_A_6
Ligand Type:non-polymer
Ligand Weight:62.068
Ligand Info:1,2-ETHANEDIOL
Cofactor(s):
3KRE/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 3KRE_EDO_A_6_Into_3KRE_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):0 [pKa]
Docking affinity (Autodock Software):- [pKa]
Docking affinity (Plants Software):0 [pKa]
Docking affinity (XScore Software):-2.56 [pKa]
Docking affinity (DSX-Score Software):-3.70 [pKa]
Docking affinity (RFScore Software):- [pKa]
Docking affinity (Atome):-3.1 [pKa]

Useful files:

Alignment file with ligand : complex.pir