Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAELGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE
4DAN Chain:B (22-250)-SVHIGAEKGQIADTVLLPGDPLRAKFIAETYLENVECYNEVRGMYGFTGTYKGKKISVQGTGMGVPSISIYVNELIQSYDVQNLIRVGSCGAIRKDVKVRDVILAMTSSTDSQMNRVAFGSVDFAPCADFELLKNAYDAAKDKGVPVTVGSVFTADQFYNDD-SQIEKLAKYGVLGVEMETTALYTLAAKHGRKALSILTVSDHVLTGEETTAEERQTTFHDMIDVALHS----
Receptor file (based on 4DAN) :4DAN_CHAIN_B.gz

Template (Experimental Origine of Ligand):

Experimental pdb file :
PDB ID :4DAN
Information :PDB TRANSFERASE 13-JAN-12 XXXX

Ligand:

Ligand pdb file :4DAN_2FA_B_4.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :2FA_B_4
Ligand Type:non-polymer
Ligand Weight:285.234
Ligand Info:2-(6-AMINO-2-FLUORO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL
Cofactor(s):
4DAN/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4DAN_2FA_B_4_Into_4DAN_CHAIN_B.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.32 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):3.79 [pKd]
Docking affinity (XScore Software):8.16 [pKd]
Docking affinity (DSX-Score Software):6.14 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.1 [pKd]

Useful files:

Alignment file with ligand : complex.pir