Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMETVISSDSSPAVENEHPQETPESNNSVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVLTGGEKKP
2YA3 Chain:E (25-324)-------------------------SSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLT------
Receptor file (based on 2YA3) :2YA3_CHAIN_E.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2YA3
Information :PDB TRANSFERASE 17-FEB-11 XXXX

Ligand:

Ligand pdb file :2YA3_J7V_E_5.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :J7V_E_5
Ligand Type:non-polymer
Ligand Weight:669.480
Ligand Info:3'-(7-DIETHYLAMINOCOUMARIN-3-CARBONYLAMINO)-3'-DEOXY-ADP
Cofactor(s):
2YA3/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2YA3_J7V_E_5_Into_2YA3_CHAIN_E.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):5.53 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):11.53 [pKd]
Docking affinity (XScore Software):13.6 [pKd]
Docking affinity (DSX-Score Software):7.12 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):9.4 [pKd]

Useful files:

Alignment file with ligand : complex.pir