Protein/Ligand Complex result page :


Receptor Model:

Query sequenceMSVHIEAKEGEIADKILLPGDPLRAKYIAETFLEDPVCYNQVRGMLGFTGKYKGERISVQGTGMGMPSATIYAHELIQSYGVKKLIRVGTCGALSKDVHVRDLVLAQGAATSSSMIEKNFQAFHFPPISDFNLLLKAYEIAKEKGYTVHVGNVLSEDSFYKDDLTETFQLAELGVLGVEMEAAALYYLGAKYHVQTLSLMTVSDHLITGEETTAAERQSTFNEMIEVGLETAIAE
4DAE Chain:A (21-250)MSVHIGAEKGQIADTVLLPGDPLRAKFIAETYLENVECYNEVRGMYGFTGTYKGKKISVQGTGMGVPSISIYVNELIQSYDVQNLIRVGSCGAIRKDVKVRDVILAMTSSTDSQMNRVAFGSVDFAPCADFELLKNAYDAAKDKGVPVTVGSVFTADQFYNDD-SQIEKLAKYGVLGVEMETTALYTLAAKHGRKALSILTVSDHVLTGEETTAEERQTTFHDMIDVALHS----
Receptor file (based on 4DAE) :4DAE_CHAIN_A.gz

Template (Experimental Origine of Ligand):

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

Ligand:

Ligand pdb file :4DAE_6CR_A_2.pdb.gz
New Coordinate Ligand pdb file :LIGAND.pdb
Ligand Name :6CR_A_2
Ligand Type:non-polymer
Ligand Weight:301.689
Ligand Info:6-CHLORO-9-(BETA-D-RIBOFURANOSYL)-9H-PURIN-2-AMINE
Cofactor(s):
4DAE/Ligand Contacts:CBE

Model/Ligand Complex:

Model/Ligand complex pdb file : 4DAE_6CR_A_2_Into_4DAE_CHAIN_A.pdb.gz
RMSD of the binding site superimposition (Template/Receptor):0.000
Docking affinity (MedusaScore Software):2.78 [pKd]
Docking affinity (Autodock Software): [pKd]
Docking affinity (Plants Software):4.49 [pKd]
Docking affinity (XScore Software):8.73 [pKd]
Docking affinity (DSX-Score Software):6.15 [pKd]
Docking affinity (RFScore Software): [pKd]
Docking affinity (Atome):5.5 [pKd]

Useful files:

Alignment file with ligand : complex.pir