Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMKVAIVHNKEAKTIEVTERLNALLEQAGIQRDDHEPELVISVGGDGTLLSAFHHYSHCLNDVRFLGVHTGHLGFYTDWRDYELEELVDSLRTNREQSVSYPLLDVRISYLDETPDQHFLALNESTIKRANRTMVADVYIKNELFESFRGDGLTISTPTGSTAYNKSVGGAVIHPSINAFQLAEIASLNNRVFRTLGSPIVIAHDEWLEIKLENTEDYLVTVDQLNVAKANIRSIYYRIAEERIHFASYRHMHFWHRVKDAFISED
2I2C Chain:A (1-264)MKYMITSKGDEKSDLLRLNMIAGFGEYDMEYDDVEPEIVISIGGDGTFLSAFHQYEERLDEIAFIGIHTGHLGFYADWRPAEADKLVKLLAKGEYQKVSYPLLKTTVKYGIGKKEATYLALNESTVKSSGGPFVVDVVINDIHFERFRGDGLCMSTPSGTTAYNKSLGGALMHPSIEAMQLTEMASINNRVYRTIGSPLVFPKHHVVSLQPVNDKDFQISVDHLSILHRDVQEIRYEVSAKKIHFARFRSFPFWRRVHDSFIED-
Receptor file (based on 2I2C) :2I2C_CHAIN_A.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :2I2C
Information :PDB TRANSFERASE 16-AUG-06 XXXX

Ligand:

Ligand pdb file :2I2C_DTA_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :DTA_A_2
Ligand Type:non-polymer
Ligand Weight:564.593
Ligand Info:(2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-[DITHIOBIS(METHYLENE)]BIS[5-(6-AMINO-9H-PURIN-9-YL)TETRAHYDROFURAN-3,4-DIOL]
Cofactor(s):
2I2C/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 2I2C_DTA_A_2_Into_2I2C_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):4.65 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):6.23 [pKd]
Docking affinity (XScore Software):13.22 [pKd]
Docking affinity (DSX-Score Software):6.90 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):7.8 [pKd]

Useful files:

Alignment file with ligand : complex.pir